Gaussian 09 GINC-KIMIK2073 CBGUSER 000239137 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 304.25949999999983 0 1 AuxInfo=1/0/N:22,23,24,25,8,11,6,7,5,12,14,13,15,16,18,17,19,3,9,10,20,21,4,1,2/E:(1,2,3,4)(10,11,12,13)(14,15,16,17)(19,20)(21,22)(24,25)/CRV:6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3/rA:55NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s3;s6;s4;s4;s7s8;s9;s10;s9;s10;s12;s13;s14;s15;s1s16s18;s2s17s19;s1;s1;s2;s2;s3;s4;s5;s5;s6;s6;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26980.inp" -scrdir="/scratch/" chk=000239137.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000239137 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 14 14 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 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 22 22 22 23 23 23 24 24 24 25 25 25 20 22 23 21 24 25 4 5 7 26 9 10 27 6 28 29 8 30 31 11 32 11 33 34 12 14 13 15 35 16 36 17 37 18 38 19 39 20 40 21 41 20 42 21 43 44 45 46 47 48 49 50 51 52 53 54 55 1.433 1.4909 1.4908 1.4329 1.4907 1.4906 1.5584 1.544 1.5091 1.1196 1.515 1.5159 1.124 1.5333 1.1068 1.1067 1.5361 1.1051 1.1072 1.336 1.0903 1.5001 1.1104 1.1077 1.4043 1.4014 1.4029 1.402 1.089 1.3923 1.09 1.3932 1.0899 1.3938 1.0904 1.3932 1.0899 1.4136 1.0875 1.413 1.0873 1.4123 1.0872 1.4131 1.0872 1.1019 1.1043 1.1009 1.1042 1.1019 1.1008 1.1044 1.1007 1.1019 1.1019 1.1007 1.1043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 20 20 22 21 21 24 4 4 4 5 5 7 3 3 3 9 9 10 3 3 3 6 6 28 5 5 5 8 8 30 3 3 11 6 6 6 11 11 33 4 4 12 4 4 13 7 7 8 9 9 16 10 10 17 9 9 18 10 10 19 12 12 20 13 13 21 14 14 20 15 15 21 1 1 16 2 2 17 1 1 1 44 44 45 1 1 1 47 47 48 2 2 2 50 50 51 2 2 2 53 53 54 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 22 23 23 24 25 25 5 7 26 7 26 26 9 10 27 10 27 27 6 28 29 28 29 29 8 30 31 30 31 31 11 32 32 11 33 34 33 34 34 12 14 14 13 15 15 8 35 35 16 36 36 17 37 37 18 38 38 19 39 39 20 40 40 21 41 41 20 42 42 21 43 43 16 18 18 17 19 19 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 115.7177 115.7462 110.9389 115.7575 115.8224 110.9787 111.4936 109.4816 108.4296 111.3956 108.0266 107.8905 113.3361 111.1148 106.044 109.6727 107.8906 108.5708 112.0363 108.8232 110.3938 109.4818 109.8906 106.0267 110.9365 110.1183 109.6428 110.1569 109.6882 106.1852 124.1105 114.4008 121.4852 112.2035 109.8854 109.8201 108.7071 110.1267 105.8972 119.0349 122.5836 118.3743 119.7789 121.6874 118.5335 123.637 121.4717 114.8851 121.1673 119.7275 119.1037 121.0864 119.8122 119.1006 121.1669 119.8628 118.9701 121.0695 119.7555 119.1741 120.4467 119.0711 120.479 120.427 119.0753 120.4908 120.4763 119.0062 120.5136 120.4641 119.0141 120.5126 120.5962 120.7206 118.3676 120.551 120.7238 118.4174 109.383 109.3601 113.9457 106.8156 108.5777 108.5133 109.3521 109.3698 113.9544 106.8069 108.555 108.5561 109.3505 113.9565 109.3752 108.5232 106.8047 108.5838 109.3697 113.9808 109.3253 108.5699 106.7938 108.5525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 22 22 23 23 20 20 20 23 23 23 20 20 20 22 22 22 24 24 25 25 21 21 21 25 25 25 21 21 21 24 24 24 5 5 5 7 7 7 26 26 26 4 4 4 7 7 7 26 26 26 4 4 5 5 26 26 3 3 10 10 27 27 3 3 9 9 27 27 3 3 3 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 3 3 32 32 6 6 33 33 34 34 4 4 14 14 4 4 12 12 4 4 15 15 4 4 13 13 9 9 36 36 10 10 37 37 9 9 38 38 10 10 39 39 12 12 40 40 13 13 41 41 14 14 42 42 15 15 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 16 18 16 18 44 45 46 44 45 46 47 48 49 47 48 49 17 19 17 19 50 51 52 50 51 52 53 54 55 53 54 55 9 10 27 9 10 27 9 10 27 6 28 29 6 28 29 6 28 29 11 32 11 32 11 32 12 14 12 14 12 14 13 15 13 15 13 15 8 30 31 8 30 31 8 30 31 11 33 34 11 33 34 11 33 34 8 35 8 35 7 35 7 35 7 35 16 36 16 36 18 38 18 38 17 37 17 37 19 39 19 39 20 40 20 40 21 41 21 41 20 42 20 42 21 43 21 43 1 18 1 18 2 19 2 19 1 16 1 16 2 17 2 17 27.4598 -159.0958 159.7328 -26.8229 -175.2387 -58.58 63.0406 50.2914 166.9501 -71.4293 58.6817 175.3179 -62.9929 -166.8624 -50.2262 71.463 27.7401 -158.7316 160.2018 -26.2699 -58.3327 63.3011 -174.9684 167.0007 -71.3655 50.3649 175.0887 -63.1862 58.4835 -50.2764 71.4487 -166.8816 -58.536 177.4343 59.6408 177.7407 53.7109 -64.0826 60.2662 -63.7635 178.443 -80.1546 158.6408 42.6696 42.4778 -78.7268 165.302 160.8031 39.5985 -76.3727 109.987 -69.3375 -13.794 166.8815 -132.2009 48.4746 145.0194 -35.9739 -90.1684 88.8383 27.9186 -153.0747 -110.0893 69.7336 123.8235 -56.3536 6.1601 -174.017 -59.0703 178.7163 62.2326 61.7538 -60.4595 -176.9433 177.8209 55.6075 -60.8762 44.3613 -76.7042 167.1927 166.5522 45.4867 -70.6164 -76.9149 162.0196 45.9165 0.5754 179.6146 179.854 -1.1067 -16.1454 164.7579 105.596 -73.5008 -138.8035 42.0998 179.0926 -0.4642 0.0439 -179.5129 -179.1039 1.0408 -0.091 -179.9462 179.4715 -0.2153 -0.357 179.9562 -179.4166 0.9345 0.4085 -179.2404 0.1669 179.5257 179.7264 -0.9148 0.3176 179.3705 -179.9934 -0.9406 -0.0728 -179.3527 179.7837 0.5039 -0.4207 -179.325 179.2301 0.3259 173.2713 -0.3245 -6.0784 -179.6743 173.3615 -0.3136 -5.6779 -179.353 -173.3093 0.2782 5.9596 179.5471 -173.2992 0.3645 5.5886 179.2523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 313 330 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 55 55 55 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= 22155 NPrTT= 111300 LenC2= 18551 LenP2D= 56485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.72D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 313 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00198 0.00477 0.00492 0.00496 0.00508 0.00542 0.00569 0.00654 0.00705 0.00726 0.01269 0.01294 0.01321 0.01391 0.01449 0.01505 0.01733 0.01750 0.01797 0.01931 0.01967 0.02029 0.02039 0.02047 0.02069 0.02082 0.02097 0.02106 0.02114 0.02124 0.02125 0.02128 0.02154 0.03012 0.03112 0.04083 0.04345 0.04472 0.04662 0.04939 0.05411 0.05612 0.05889 0.06146 0.06489 0.06897 0.06901 0.06911 0.06932 0.07032 0.07162 0.07216 0.07252 0.07556 0.08014 0.08208 0.09325 0.10074 0.12057 0.15296 0.15662 0.15781 0.15945 0.15979 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16007 0.16011 0.16023 0.16042 0.16047 0.16124 0.16130 0.16276 0.16951 0.18415 0.19317 0.21432 0.21993 0.22006 0.22515 0.22961 0.22996 0.23580 0.23997 0.24532 0.24922 0.25002 0.25004 0.25128 0.25319 0.27060 0.27215 0.27827 0.28094 0.28297 0.30795 0.30906 0.31115 0.31472 0.31638 0.32036 0.32563 0.32792 0.32854 0.32890 0.32945 0.32996 0.33128 0.33200 0.33213 0.33230 0.33265 0.33293 0.33351 0.33389 0.33469 0.33472 0.33476 0.33553 0.33589 0.33595 0.33615 0.34294 0.34783 0.34797 0.34812 0.34822 0.34877 0.34920 0.35019 0.35122 0.35200 0.35959 0.38780 0.40375 0.40576 0.40860 0.41302 0.42286 0.43875 0.44369 0.44568 0.45187 0.45367 0.45750 0.46785 0.48263 0.50088 0.55549 RFO step: Lambda=-2.80300980D-08. 1 2 3 0.00140482 0.00000133 0.00000000 0.00000311 0.00000295 0.00000295 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 2.65120 2.77009 2.76970 2.65244 2.76920 2.76982 2.98634 2.93814 2.87685 2.10056 2.90103 2.90629 2.09669 2.92285 2.09608 2.08771 2.92260 2.09164 2.09420 2.57073 2.07430 2.86956 2.10084 2.09560 2.67957 2.67953 2.67678 2.67904 2.07850 2.65933 2.07488 2.66243 2.07425 2.66313 2.07297 2.66129 2.07210 2.70407 2.06729 2.70224 2.06739 2.70193 2.06760 2.70445 2.06758 2.08206 2.09797 2.09760 2.09814 2.08206 2.09780 2.09850 2.09751 2.08228 2.08232 2.09736 2.09856 2.09348 2.09430 2.09540 2.09292 2.09431 2.09541 1.96725 1.94622 1.86003 1.92660 1.89422 1.86466 1.97847 1.94792 1.84998 1.94774 1.87232 1.85884 1.95380 1.89744 1.92111 1.89442 1.92599 1.86865 1.93347 1.92364 1.91103 1.92453 1.90763 1.86210 2.16627 2.03557 2.08134 1.94654 1.91923 1.92674 1.90850 1.91549 1.84456 2.08700 2.15958 2.03584 2.10695 2.13415 2.04185 2.16019 2.07900 2.04399 2.13607 2.07533 2.07176 2.13246 2.07799 2.07270 2.13096 2.09331 2.05879 2.12747 2.08555 2.06991 2.10747 2.07466 2.10105 2.10696 2.07432 2.10191 2.11136 2.07243 2.09938 2.11137 2.07320 2.09854 2.11816 2.12034 2.04467 2.11887 2.11807 2.04624 1.91059 1.95400 1.95364 1.88179 1.88158 1.87941 1.95434 1.91053 1.95383 1.88169 1.87928 1.88133 1.95516 1.95264 1.91115 1.87902 1.88215 1.88086 1.91053 1.95219 1.95580 1.88119 1.88255 1.87876 0.00109 3.13750 -3.13752 -0.00111 3.13960 -1.05788 1.05438 -0.00498 2.08073 -2.09020 1.05873 -3.13871 -1.05374 -2.07988 0.00587 2.09084 -0.01832 3.11867 -3.12449 0.01251 -1.05377 1.05811 -3.14103 2.05238 -2.11893 -0.03489 -3.13464 -1.05087 1.06080 0.04243 2.12620 -2.04532 -1.01067 3.05533 1.03849 3.09413 0.87695 -1.13989 1.06539 -1.15180 3.11455 -1.41231 2.77823 0.73655 0.77675 -1.31589 2.92561 2.81484 0.72220 -1.31949 1.96422 -1.18263 -0.23671 2.89963 -2.29305 0.84329 2.57401 -0.61101 -1.49190 1.60627 0.53793 -2.64709 -1.74176 1.37594 2.30768 -0.85781 0.26965 -2.89584 -1.07644 3.07196 1.02876 1.01798 -1.11682 3.12317 3.06065 0.92586 -1.11734 0.77124 -1.34903 2.90561 2.90552 0.78525 -1.24331 -1.33597 2.82695 0.79840 -0.03293 3.10840 3.11404 -0.02781 -0.24052 2.90133 1.88597 -1.25537 -2.38135 0.76050 3.10105 -0.03278 -0.00014 -3.13397 -3.10013 0.05855 -0.00080 -3.12530 3.11535 -0.01722 -0.00357 -3.13614 -3.11117 0.05538 0.00737 -3.10926 -0.00009 3.13932 3.13376 -0.01002 -0.00211 3.13802 3.13049 -0.01257 0.00198 -3.13454 3.12680 -0.00971 -0.00556 -3.13415 3.11129 -0.01729 3.13782 0.00119 -0.00156 -3.13818 3.14122 0.00404 0.00112 -3.13606 -3.13873 -0.00211 -0.00229 3.13433 -3.13750 -0.00032 -0.00910 3.12808 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00003 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 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0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00005 0.00002 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00004 0.00000 0.00000 -0.00003 0.00005 -0.00002 0.00000 0.00004 -0.00003 0.00004 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00005 0.00003 -0.00003 -0.00003 0.00002 0.00003 -0.00009 0.00006 0.00002 -0.00005 0.00003 -0.00002 -0.00003 0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00007 -0.00006 0.00000 0.00004 -0.00006 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00005 -0.00004 0.00003 -0.00003 -0.00001 0.00004 -0.00005 0.00001 0.00002 -0.00013 0.00016 -0.00006 0.00003 -0.00001 -0.00014 0.00002 0.00015 -0.00004 -0.00003 0.00004 -0.00011 0.00011 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00013 -0.00010 0.00004 -0.00005 -0.00003 0.00089 0.00081 -0.00075 -0.00083 0.00073 0.00058 0.00059 0.00238 0.00223 0.00223 -0.00048 -0.00061 -0.00045 -0.00213 -0.00225 -0.00210 0.00075 0.00076 -0.00056 -0.00055 0.00042 0.00040 0.00049 0.00174 0.00172 0.00181 -0.00053 -0.00039 -0.00041 -0.00185 -0.00171 -0.00173 0.00014 0.00015 0.00018 0.00016 0.00018 0.00020 0.00013 0.00015 0.00017 0.00005 0.00004 0.00004 -0.00003 -0.00004 -0.00004 -0.00001 -0.00002 -0.00002 0.00004 0.00013 0.00005 0.00014 0.00008 0.00018 -0.00032 -0.00029 -0.00036 -0.00033 -0.00036 -0.00032 -0.00115 -0.00119 -0.00112 -0.00115 -0.00115 -0.00118 -0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00005 0.00001 0.00003 0.00004 0.00000 0.00002 0.00007 0.00003 0.00005 -0.00002 0.00005 -0.00011 -0.00005 -0.00004 -0.00010 -0.00003 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0.00002 0.00001 0.00000 0.00005 0.00001 -0.00002 -0.00003 -0.00002 0.00002 -0.00004 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00002 0.00002 -0.00004 0.00000 0.00002 0.00004 -0.00007 0.00003 0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00002 0.00003 0.00000 -0.00012 0.00007 0.00005 -0.00010 0.00006 0.00004 -0.00001 -0.00006 0.00001 0.00000 0.00004 0.00003 -0.00004 -0.00006 0.00004 0.00002 0.00004 0.00000 0.00009 -0.00014 -0.00003 0.00004 0.00003 0.00000 -0.00007 -0.00004 0.00003 -0.00003 0.00006 0.00005 0.00022 0.00022 -0.00061 -0.00062 0.00009 0.00004 0.00005 0.00092 0.00087 0.00088 -0.00041 -0.00045 -0.00047 -0.00125 -0.00128 -0.00130 -0.00014 -0.00031 0.00069 0.00052 -0.00045 -0.00043 -0.00053 -0.00128 -0.00126 -0.00136 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-0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00008 -0.00004 -0.00008 0.00005 0.00004 -0.00006 0.00001 0.00005 0.00000 -0.00019 0.00017 -0.00006 0.00006 0.00002 -0.00017 -0.00004 0.00018 -0.00002 0.00001 0.00004 -0.00002 -0.00002 -0.00002 0.00002 0.00003 0.00002 -0.00005 0.00008 -0.00007 0.00001 0.00001 0.00002 0.00111 0.00103 -0.00136 -0.00145 0.00082 0.00062 0.00063 0.00330 0.00310 0.00311 -0.00089 -0.00106 -0.00092 -0.00337 -0.00354 -0.00340 0.00061 0.00045 0.00012 -0.00004 -0.00003 -0.00003 -0.00004 0.00046 0.00046 0.00045 -0.00109 -0.00106 -0.00102 -0.00158 -0.00155 -0.00151 0.00024 0.00024 0.00026 0.00029 0.00029 0.00030 0.00028 0.00029 0.00030 0.00008 0.00009 0.00011 -0.00008 -0.00007 -0.00004 -0.00003 -0.00002 0.00000 -0.00003 0.00006 0.00001 0.00009 0.00000 0.00009 -0.00059 -0.00054 -0.00058 -0.00053 -0.00062 -0.00058 -0.00175 -0.00161 -0.00173 -0.00159 -0.00172 -0.00158 0.00003 0.00007 0.00005 0.00001 0.00005 0.00003 0.00004 0.00008 0.00006 0.00011 0.00012 0.00012 0.00007 0.00008 0.00008 0.00008 0.00009 0.00009 0.00014 0.00012 0.00005 0.00003 -0.00019 -0.00017 -0.00022 -0.00021 -0.00021 -0.00019 0.00021 0.00025 0.00018 0.00021 -0.00021 -0.00022 -0.00016 -0.00017 0.00022 0.00028 0.00008 0.00015 -0.00019 -0.00033 -0.00005 -0.00019 0.00009 0.00025 0.00005 0.00021 -0.00002 0.00010 -0.00008 0.00003 -0.00011 -0.00020 -0.00011 -0.00019 -0.00005 -0.00014 0.00010 0.00000 -0.00044 -0.00036 -0.00060 -0.00052 -0.00023 -0.00008 -0.00035 -0.00020 0.00045 0.00037 0.00054 0.00046 0.00027 0.00011 0.00036 0.00020 2.65125 2.77004 2.76968 2.65250 2.76917 2.76980 2.98630 2.93815 2.87691 2.10054 2.90105 2.90631 2.09666 2.92284 2.09607 2.08772 2.92261 2.09165 2.09419 2.57073 2.07431 2.86958 2.10084 2.09560 2.67954 2.67956 2.67671 2.67908 2.07851 2.65935 2.07489 2.66248 2.07425 2.66310 2.07299 2.66125 2.07211 2.70403 2.06730 2.70218 2.06739 2.70196 2.06758 2.70451 2.06757 2.08207 2.09792 2.09766 2.09810 2.08206 2.09786 2.09849 2.09753 2.08228 2.08233 2.09739 2.09855 2.09339 2.09434 2.09546 2.09282 2.09438 2.09546 1.96730 1.94605 1.86011 1.92663 1.89418 1.86470 1.97845 1.94794 1.85002 1.94774 1.87233 1.85880 1.95381 1.89742 1.92108 1.89442 1.92603 1.86865 1.93346 1.92363 1.91105 1.92451 1.90764 1.86212 2.16625 2.03555 2.08138 1.94655 1.91920 1.92676 1.90850 1.91549 1.84457 2.08711 2.15945 2.03587 2.10700 2.13406 2.04189 2.16018 2.07900 2.04401 2.13606 2.07534 2.07176 2.13245 2.07799 2.07270 2.13095 2.09331 2.05881 2.12745 2.08557 2.06990 2.10745 2.07468 2.10105 2.10693 2.07436 2.10190 2.11134 2.07245 2.09939 2.11134 2.07329 2.09849 2.11808 2.12039 2.04470 2.11881 2.11809 2.04628 1.91059 1.95381 1.95381 1.88173 1.88164 1.87943 1.95417 1.91048 1.95401 1.88166 1.87929 1.88137 1.95514 1.95262 1.91113 1.87904 1.88218 1.88087 1.91047 1.95227 1.95573 1.88120 1.88256 1.87878 0.00221 3.13853 -3.13888 -0.00256 3.14042 -1.05726 1.05502 -0.00168 2.08383 -2.08708 1.05784 -3.13977 -1.05466 -2.08325 0.00233 2.08744 -0.01771 3.11912 -3.12437 0.01247 -1.05379 1.05808 -3.14107 2.05284 -2.11847 -0.03443 -3.13573 -1.05193 1.05977 0.04086 2.12465 -2.04683 -1.01043 3.05557 1.03875 3.09442 0.87724 -1.13959 1.06567 -1.15151 3.11484 -1.41223 2.77832 0.73666 0.77668 -1.31596 2.92557 2.81481 0.72218 -1.31948 1.96419 -1.18257 -0.23670 2.89973 -2.29305 0.84338 2.57342 -0.61155 -1.49247 1.60574 0.53731 -2.64766 -1.74351 1.37433 2.30594 -0.85940 0.26793 -2.89741 -1.07641 3.07203 1.02880 1.01799 -1.11676 3.12320 3.06069 0.92594 -1.11729 0.77135 -1.34891 2.90573 2.90558 0.78532 -1.24323 -1.33588 2.82704 0.79849 -0.03279 3.10852 3.11409 -0.02778 -0.24071 2.90115 1.88575 -1.25557 -2.38156 0.76031 3.10126 -0.03253 0.00004 -3.13376 -3.10034 0.05833 -0.00096 -3.12547 3.11557 -0.01694 -0.00348 -3.13600 -3.11135 0.05505 0.00732 -3.10946 0.00000 3.13957 3.13381 -0.00981 -0.00213 3.13811 3.13041 -0.01253 0.00186 -3.13474 3.12669 -0.00990 -0.00560 -3.13429 3.11139 -0.01729 3.13738 0.00083 -0.00216 -3.13871 3.14099 0.00397 0.00077 -3.13625 -3.13828 -0.00174 -0.00176 3.13478 -3.13723 -0.00021 -0.00873 3.12829 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.006231 0.001405 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.071485e-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 R51 R52 R53 R54 R55 R56 R57 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 22 22 22 23 23 23 24 24 24 25 25 25 20 22 23 21 24 25 4 5 7 26 9 10 27 6 28 29 8 30 31 11 32 11 33 34 12 14 13 15 35 16 36 17 37 18 38 19 39 20 40 21 41 20 42 21 43 44 45 46 47 48 49 50 51 52 53 54 55 1.403 1.4659 1.4657 1.4036 1.4654 1.4657 1.5803 1.5548 1.5224 1.1116 1.5352 1.5379 1.1095 1.5467 1.1092 1.1048 1.5466 1.1069 1.1082 1.3604 1.0977 1.5185 1.1117 1.1089 1.418 1.4179 1.4165 1.4177 1.0999 1.4073 1.098 1.4089 1.0976 1.4093 1.097 1.4083 1.0965 1.4309 1.094 1.43 1.094 1.4298 1.0941 1.4311 1.0941 1.1018 1.1102 1.11 1.1103 1.1018 1.1101 1.1105 1.11 1.1019 1.1019 1.1099 1.1105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 20 20 22 21 21 24 4 4 4 5 5 7 3 3 3 9 9 10 3 3 3 6 6 28 5 5 5 8 8 30 3 3 11 6 6 6 11 11 33 4 4 12 4 4 13 7 7 8 9 9 16 10 10 17 9 9 18 10 10 19 12 12 20 13 13 21 14 14 20 15 15 21 1 1 16 2 2 17 1 1 1 44 44 45 1 1 1 47 47 48 2 2 2 50 50 51 2 2 2 53 53 54 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 22 23 23 24 25 25 5 7 26 7 26 26 9 10 27 10 27 27 6 28 29 28 29 29 8 30 31 30 31 31 11 32 32 11 33 34 33 34 34 12 14 14 13 15 15 8 35 35 16 36 36 17 37 37 18 38 38 19 39 39 20 40 40 21 41 41 20 42 42 21 43 43 16 18 18 17 19 19 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 119.9473 119.9946 120.0578 119.9155 119.995 120.0583 112.7149 111.5103 106.5718 110.3861 108.5306 106.8373 113.3583 111.6078 105.9961 111.5974 107.2762 106.5036 111.9447 108.7155 110.0717 108.5424 110.3513 107.0657 110.7797 110.2165 109.4941 110.2676 109.2992 106.6904 124.1179 116.6296 119.2518 111.5287 109.964 110.3943 109.3487 109.7493 105.6856 119.5762 123.7348 116.6453 120.7194 122.2777 116.9895 123.7698 119.118 117.1122 122.3876 118.9076 118.7033 122.181 119.0603 118.7568 122.0953 119.938 117.9598 121.895 119.493 118.597 120.7491 118.8692 120.3816 120.7198 118.8498 120.4304 120.9719 118.7416 120.2859 120.9726 118.7859 120.2373 121.3619 121.4867 117.1507 121.4022 121.3567 117.2407 109.4688 111.956 111.9354 107.8188 107.8067 107.682 111.9752 109.4651 111.946 107.8127 107.6745 107.7925 112.0225 111.8782 109.5007 107.6599 107.8393 107.7652 109.4651 111.8521 112.0592 107.7844 107.862 107.6448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 22 22 23 23 20 20 20 23 23 23 20 20 20 22 22 22 24 24 25 25 21 21 21 25 25 25 21 21 21 24 24 24 5 5 5 7 7 7 26 26 26 4 4 4 7 7 7 26 26 26 4 4 5 5 26 26 3 3 10 10 27 27 3 3 9 9 27 27 3 3 3 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 3 3 32 32 6 6 33 33 34 34 4 4 14 14 4 4 12 12 4 4 15 15 4 4 13 13 9 9 36 36 10 10 37 37 9 9 38 38 10 10 39 39 12 12 40 40 13 13 41 41 14 14 42 42 15 15 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 16 18 16 18 44 45 46 44 45 46 47 48 49 47 48 49 17 19 17 19 50 51 52 50 51 52 53 54 55 53 54 55 9 10 27 9 10 27 9 10 27 6 28 29 6 28 29 6 28 29 11 32 11 32 11 32 12 14 12 14 12 14 13 15 13 15 13 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166.2338 108.0579 -71.9273 -136.4414 43.5734 177.6771 -1.8783 -0.008 -179.5634 -177.6246 3.3546 -0.0456 -179.0663 178.4966 -0.9868 -0.2044 -179.6878 -178.2567 3.1732 0.4225 -178.1476 -0.0052 179.8697 179.551 -0.574 -0.1209 179.795 179.364 -0.7201 0.1132 -179.5958 179.1525 -0.5566 -0.3183 -179.5733 178.2641 -0.9909 179.7837 0.0684 -0.0893 -179.8046 179.9789 0.2317 0.0643 -179.6829 -179.8359 -0.1209 -0.1313 179.5836 -179.7654 -0.0181 -0.5212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.25949999999983 AuxInfo=1/0/N:22,23,24,25,8,11,6,7,5,12,14,13,15,16,18,17,19,3,9,10,20,21,4,1,2/E:(1,2,3,4)(10,11,12,13)(14,15,16,17)(19,20)(21,22)(24,25)/CRV:6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3/rA:55NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s3;s6;s4;s4;s7s8;s9;s10;s9;s10;s12;s13;s14;s15;s1s16s18;s2s17s19;s1;s1;s2;s2;s3;s4;s5;s5;s6;s6;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2326341 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0.17887 0.04712 -0.08247 0.01671 0.12875 0.14178 -0.03427 0.17443 -0.11330 0.20508 -0.11408 -0.09929 -0.01738 -0.00257 -0.23157 0.04521 0.02272 -0.17075 -0.07484 -0.01679 0.02775 -0.02238 0.04152 -0.00324 -0.07475 0.01115 -0.02960 -0.01293 0.09719 0.02566 0.18873 0.01893 -0.13151 0.02670 -0.15347 0.15029 -0.43870 0.13330 0.28057 -0.34854 -0.59817 0.19895 0.77774 -0.07246 0.85881 -0.74309 -0.01526 -0.11041 -0.11027 0.28434 0.02011 0.23960 0.13120 0.04212 0.08971 -0.00447 -0.26799 -0.39428 -0.08439 0.12313 -0.14238 -0.18966 0.21697 1.07790 0.15960 0.37762 0.08120 -0.58201 -0.97715 -0.97405 -0.08280 -0.87861 -0.21902 0.48047 -0.68815 -0.42278 -0.01804 -0.14937 0.13282 0.77452 -0.17340 0.31694 0.30378 -0.23315 -0.94310 -0.10494 -1.12861 -0.00317 0.04150 0.09544 -0.19055 0.01100 0.06743 0.00429 0.00563 -0.10410 -0.00441 -0.00428 0.00921 -0.00020 0.03837 -0.13090 0.06156 0.03543 0.03613 0.02516 0.01177 0.03935 -0.04495 -0.01570 0.00254 -0.00065 0.01349 0.01784 -0.00975 0.00507 0.02056 -0.03613 -0.03115 0.02344 -0.00403 0.01807 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 H 1S 2S 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 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 0.4462 -1.8090 0.5142 1.9328 -127.9020 -145.1283 -141.5165 3.8811 -1.5817 -5.3313 10.2802 -6.9460 -3.3342 3.8811 -1.5817 -5.3313 72.0757 6.9161 2.0937 -10.1411 -118.5746 1.6352 -5.1586 -10.3586 9.4529 -12.8793 -8541.2420 -5254.5438 -979.0001 77.9636 50.4971 29.8432 -21.0596 97.4358 42.3569 -2142.9805 -1618.7798 -1061.5455 -8.7004 67.2280 0.9179 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.25949999999983 AuxInfo=1/0/N:22,23,24,25,8,11,6,7,5,12,14,13,15,16,18,17,19,3,9,10,20,21,4,1,2/E:(1,2,3,4)(10,11,12,13)(14,15,16,17)(19,20)(21,22)(24,25)/CRV:6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3/rA:55NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s3;s6;s4;s4;s7s8;s9;s10;s9;s10;s12;s13;s14;s15;s1s16s18;s2s17s19;s1;s1;s2;s2;s3;s4;s5;s5;s6;s6;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2289751 0.1307096 0.0915301 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= 295 296 296 296 296 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 22155 NPrTT= 111300 LenC2= 18377 LenP2D= 55911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.56D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 294 294 296 296 296 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1002.05471373982 -1002.19975716755 -0.145043427728 -1002.44866530960 -0.248908142054 -1001.93840471539 0.510260594218 -1002.44767160273 -0.509266887343 -1002.51069541797 -0.063023815242 -1002.51079422194 -0.000098803969 -1002.51085020926 -0.000055987320 -1002.51066454343 0.000185665826 -1002.51067016717 -0.000005623737 -1002.51066918923 0.000000977936 -1002.51067573353 -0.000006544295 -1002.51067585993 -0.000000126405 -1002.51067586553 -0.000000005601 -1002.51067586601 -0.000000000475 -1002.51067586615 -0.000000000143 -1002.51067586614 0.000000000010 -1002.51067587 17 9.978800080313e+02 -6.581975949137e+03 2.454750083881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310680 IEndB= 310680 NGot= 402653184 MDV= 402455555 LenX= 402455555 LenY= 402359014 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. 1.75563698e-01 -7.11701213e-01 2.02288621e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 7 7 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 1 1 1 1 1 1 1 1 1 1 0.006185962 -0.022287138 0.002305392 0.017335392 0.011318034 0.010632933 -0.005312988 0.000959814 0.005257415 -0.001454969 0.004348548 -0.005378844 -0.006351299 -0.000414723 0.004695382 -0.003608384 0.002330465 -0.003133991 -0.000362566 -0.018864914 0.010736135 -0.005353368 0.007538348 -0.003722618 0.004840503 0.007931595 -0.004864205 -0.004136397 0.006832544 -0.007573691 0.004542000 0.017870099 -0.006297432 0.001580577 0.000327829 -0.002027312 -0.000316741 0.001874133 -0.002154520 0.002365429 0.000024509 0.004630292 -0.002945684 0.001273617 0.004863981 -0.003106029 -0.004166427 -0.004954966 0.005773049 -0.000795711 -0.004034360 -0.001841938 -0.002435597 0.005519972 0.001408191 -0.002711710 0.005296758 -0.019943290 -0.000599879 0.000243040 0.008448863 -0.017292845 -0.004688705 -0.007341545 0.014204164 -0.001355141 -0.007383023 0.014258157 -0.001675742 -0.009927552 -0.010742931 -0.007438668 -0.009794795 -0.010504032 -0.007819882 0.001458014 0.000763737 -0.005484119 0.001562679 -0.005374288 0.007913775 0.000769528 0.002311010 0.000623669 0.001246202 -0.000364462 0.000321059 -0.001065440 0.000721918 -0.000122555 0.000795101 -0.000279682 -0.000533361 0.006363371 0.000101065 -0.000056982 -0.000601530 0.001489143 -0.000106718 0.000772880 0.001003772 -0.000093971 0.008320288 -0.000547396 0.000999616 0.002496697 0.001383175 -0.003834245 -0.001073601 0.003298410 -0.002979443 0.000079547 0.001772825 0.003454548 -0.002349835 -0.000714245 0.002750818 -0.000540079 -0.000777643 -0.003090048 0.001697776 0.000789622 -0.002788071 -0.000522195 -0.000289961 0.003373321 -0.000098623 -0.001438405 0.003066856 -0.000870816 0.000055368 0.001651515 -0.001462825 -0.002312032 0.000557725 0.005736461 -0.004844328 0.000602514 -0.001440476 -0.002280808 0.000121933 -0.000892102 -0.000275336 -0.001578731 0.005835397 -0.004921012 0.000274966 0.002641119 -0.000801228 0.001008334 0.002104845 0.006607590 0.003399850 0.000018571 -0.001319236 0.001298105 0.000951844 -0.000183554 -0.001544118 0.002187323 0.006688128 0.003228792 0.002580482 -0.000538095 0.000503739 0.022287138 0.005619570 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1002.52753369753 -1002.52757307367 -0.000039376136 -1002.52757302029 0.000000053375 -1002.52757317453 -0.000000154236 -1002.52757321011 -0.000000035582 -1002.52757321175 -0.000000001640 -1002.52757321183 -0.000000000080 -1002.52757321188 -0.000000000045 -1002.52757321190 -0.000000000022 -1002.52757321 9 9.971032447048e+02 -6.530554968062e+03 2.429691414628e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310680 IEndB= 310680 NGot= 402653184 MDV= 402455555 LenX= 402455555 LenY= 402359014 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.010459 -14.008233 -9.929684 -9.927198 -9.923431 -9.923181 -9.921523 -9.921512 -9.891462 -9.887873 -9.884293 -9.883951 -9.883165 -9.883028 -9.882607 -9.881633 -9.881254 -9.880775 -9.880200 -9.879950 -9.879820 -9.879179 -9.876693 -9.874368 -9.871285 -0.855700 -0.853480 -0.762493 -0.745529 -0.736575 -0.696925 -0.666369 -0.663925 -0.660523 -0.652742 -0.647712 -0.644753 -0.641986 -0.612217 -0.583800 -0.559163 -0.537622 -0.524792 -0.521925 -0.518211 -0.501652 -0.488563 -0.463639 -0.460814 -0.434953 -0.429744 -0.423403 -0.418036 -0.405818 -0.403888 -0.402597 -0.396847 -0.388043 -0.382815 -0.373581 -0.369934 -0.360114 -0.359134 -0.357480 -0.356184 -0.355627 -0.351952 -0.346456 -0.337652 -0.332833 -0.331143 -0.329969 -0.325656 -0.322735 -0.313683 -0.310085 -0.300521 -0.293247 -0.284836 -0.278345 -0.273194 -0.259401 -0.255195 -0.243717 -0.232873 -0.223278 -0.205749 -0.203182 -0.191774 -0.150718 -0.143002 -0.019466 -0.016759 -0.005793 0.005997 0.008060 0.077392 0.079311 0.086629 0.088608 0.095561 0.098670 0.101554 0.103482 0.108239 0.112637 0.117245 0.123655 0.125271 0.133217 0.136512 0.139794 0.142005 0.147141 0.147731 0.148785 0.148984 0.152371 0.159505 0.162429 0.164562 0.170395 0.175548 0.177725 0.180780 0.185168 0.187317 0.189955 0.191257 0.195268 0.205846 0.209645 0.215021 0.216165 0.221938 0.222764 0.224254 0.226903 0.232376 0.235593 0.240123 0.242463 0.250043 0.256223 0.263382 0.275540 0.278862 0.281314 0.289276 0.295469 0.302797 0.310164 0.315701 0.321707 0.327524 0.330305 0.332263 0.334323 0.335453 0.337618 0.339289 0.343764 0.349315 0.350878 0.357628 0.358869 0.360748 0.364243 0.371557 0.374141 0.376542 0.380362 0.387124 0.393363 0.398702 0.402063 0.403651 0.406010 0.415593 0.418560 0.427886 0.433484 0.437300 0.438384 0.444735 0.445649 0.453618 0.455470 0.460752 0.465595 0.472395 0.479460 0.482325 0.488392 0.493243 0.506529 0.513275 0.519693 0.531219 0.539231 0.553934 0.561661 0.564962 0.570712 0.584507 0.594321 0.606953 0.614912 0.623980 0.627694 0.636097 0.654612 0.657105 0.666095 0.677724 0.685134 0.688877 0.693851 0.704255 0.727771 0.734100 0.753942 0.765662 0.771710 0.783591 0.791244 0.807467 0.829518 0.843772 0.853784 0.861345 0.888089 0.915917 0.918672 0.921268 0.929448 0.953106 0.965059 0.971556 0.978137 0.994570 1.010469 1.014066 1.026975 1.033149 1.041969 1.045146 1.059131 1.062245 1.067586 1.078149 1.090170 1.096491 1.100186 1.105856 1.106201 1.110982 1.119866 1.123713 1.134994 1.139428 1.144810 1.148358 1.170592 1.183079 1.194554 1.208291 1.230321 1.248856 1.258402 1.282423 1.321257 1.325153 1.348436 1.357121 1.395353 1.401221 1.417535 1.454783 1.493990 1.511357 1.530113 1.558579 1.589013 1.594239 22.321320 22.407417 22.455224 22.532564 22.534432 22.576482 22.578376 22.586866 22.601216 22.604283 22.605611 22.622786 22.643831 22.665081 22.685930 22.693909 22.715214 22.751295 22.768988 22.774842 22.779546 22.810597 22.835132 31.567145 31.570182 22.047503 22.047510 15.957135 15.957239 15.958001 15.958035 15.957575 15.958474 15.956612 15.958018 15.953747 15.954772 15.954497 15.954378 15.954567 15.957975 15.954083 15.954398 15.954641 15.954619 15.954078 15.956719 15.958395 15.955526 15.957482 1.823423 1.823079 1.428943 1.517953 1.399542 1.488372 1.460930 1.462178 1.605259 1.511251 1.525842 1.563665 1.577598 1.503628 1.581697 1.584512 1.362937 1.450999 1.428386 1.428175 1.505914 1.339919 1.149544 1.189917 1.229535 1.121187 1.323938 1.154588 1.000343 1.010314 1.368790 1.203439 1.176809 1.180578 1.086272 1.368043 1.454617 1.172718 0.993150 1.148843 0.994499 1.211574 1.218068 1.332225 1.192859 1.239389 1.191866 1.195259 1.241169 1.259418 1.111873 1.072883 1.255146 1.431143 1.338281 1.352093 1.301895 1.313011 1.354057 1.296188 1.338885 1.135369 1.129963 1.185123 1.527807 1.538775 1.357111 1.350722 1.529000 1.477764 1.521029 1.422787 1.417337 1.120369 1.129205 1.138955 1.143877 1.159764 1.146017 1.081229 1.114506 1.502029 1.472104 1.090002 1.222561 1.207225 1.208390 1.353872 0.767934 1.209934 0.905597 1.061739 1.230573 1.168178 1.180308 1.148501 1.165493 1.118120 1.199253 1.235815 1.331481 1.334729 1.391784 1.392904 1.264636 1.139508 1.307974 1.237236 1.405180 1.424570 1.423287 1.565512 1.279337 1.199532 1.484252 1.407281 1.476877 1.569780 1.584732 1.654520 1.335070 1.383708 1.335201 1.450468 1.620380 1.579379 1.490512 1.765213 1.804583 1.632720 1.645263 1.494943 1.055043 1.359808 1.778558 1.931681 1.688316 1.492644 1.925203 1.662859 1.389983 1.625671 1.569416 1.782695 1.616579 1.767809 1.778279 1.913335 1.578803 1.728683 1.657965 1.914630 1.779876 1.759668 1.688310 1.928548 1.913006 2.135579 2.106353 2.098187 1.992183 1.988218 2.144489 2.162441 1.728570 1.846453 1.757806 2.454278 2.294378 1.839366 2.222473 2.195192 2.232632 2.036504 2.148144 1.922329 2.110981 2.102859 2.213110 2.132757 2.330472 2.043984 2.230190 2.390018 2.480200 2.468475 2.761936 2.606406 2.598463 2.189115 2.278557 2.219756 2.049813 2.236597 2.182463 1.740754 1.976966 2.327698 2.368514 2.311196 2.218547 2.355948 2.427004 2.731751 2.953664 2.828501 2.588874 2.961684 2.969301 2.958358 2.766210 2.847951 2.907596 2.888110 2.855130 2.884669 2.945577 2.848568 2.872132 2.662793 2.908775 2.988319 2.569866 2.534315 2.988116 2.982020 2.969508 2.734845 2.772490 2.674927 2.627377 2.702915 2.656479 2.838886 2.731387 2.716335 2.714492 2.764351 2.777298 2.837483 2.677831 2.894861 2.813375 2.805125 2.812234 2.879053 2.638550 2.644230 2.839816 2.840285 2.832569 2.913988 2.894119 2.852733 3.022582 2.910624 3.288934 3.115998 3.816968 3.978010 57.411136 57.407260 57.407287 57.391227 57.391354 57.394295 57.394032 57.406619 57.408686 57.414674 57.408612 57.406464 57.409829 57.395104 57.388260 57.392536 57.399558 57.379573 57.393159 57.401021 57.401514 57.383323 57.387422 80.069630 80.069627 9.971032447048D+02 PT10832.600S 2018-01-10T17:59:50.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|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|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.15934 0.83091 0.82556 0.77578 1.04112 1.07193 0.90903 0.21734 0.28494 0.05683 1.15933 0.83091 0.82533 0.77584 0.95828 1.09794 0.96640 0.14414 0.28544 0.12901 1.17431 0.81401 0.72158 0.63286 0.87334 0.87078 0.88399 -0.01969 0.08199 0.13023 1.17427 0.81383 0.71467 0.72254 0.87396 0.87039 0.90286 0.06024 0.09644 0.23568 1.17426 0.81418 0.72044 0.64912 0.89712 0.88503 0.88797 0.18293 0.10955 0.12888 1.17427 0.81425 0.72215 0.62510 0.88292 0.88931 0.89259 0.13113 0.15213 0.15575 1.17439 0.81397 0.75098 0.50967 0.90808 0.91794 0.78269 0.10465 0.03335 0.21623 1.17425 0.81424 0.72555 0.63156 0.87205 0.89683 0.91183 0.04613 0.16527 0.19719 1.17432 0.81385 0.74998 0.40222 0.87048 0.82116 0.91959 -0.04865 0.09755 -0.35893 1.17433 0.81383 0.75084 0.39012 0.86628 0.85032 0.89341 -0.03211 -0.00894 -0.25554 1.17441 0.81412 0.75006 0.51229 0.91254 0.90821 0.78476 0.07558 0.05269 0.23509 1.17436 0.81395 0.75009 0.55851 0.88502 0.80981 0.93560 0.16844 0.20633 0.18525 1.17436 0.81393 0.74994 0.55761 0.87738 0.85061 0.90168 0.15486 0.21929 0.20869 1.17432 0.81392 0.74760 0.55042 0.88749 0.81810 0.93389 0.13788 0.18582 0.16354 1.17433 0.81390 0.74894 0.55128 0.88836 0.84631 0.90245 0.13256 0.15401 0.18449 1.17429 0.81403 0.74590 0.53145 0.89679 0.83562 0.91689 0.15601 0.20677 0.09204 1.17429 0.81403 0.74563 0.52777 0.89886 0.86058 0.89060 0.15913 0.17094 0.12710 1.17428 0.81400 0.74347 0.54777 0.89618 0.83231 0.92304 0.16746 0.20908 0.11583 1.17428 0.81401 0.74476 0.53856 0.88035 0.86978 0.90050 0.10154 0.23242 0.14187 1.17441 0.81402 0.76587 0.33665 0.80790 0.81743 0.94783 -0.07808 0.15850 -0.20555 1.17441 0.81402 0.76577 0.33525 0.84150 0.81297 0.91842 0.01467 -0.01446 -0.12915 1.17427 0.81433 0.73415 0.70174 0.93721 0.88828 0.85700 0.22648 0.17532 0.13937 1.17427 0.81433 0.73417 0.70161 0.93988 0.91861 0.82406 0.22832 0.19484 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0.81416 0.75016 0.52714 0.90220 0.89932 0.77710 0.07262 0.05607 0.23875 1.17439 0.81397 0.74946 0.57372 0.87362 0.80974 0.92758 0.15757 0.20065 0.18180 1.17439 0.81394 0.74908 0.57291 0.88387 0.84895 0.87824 0.14285 0.20938 0.21493 1.17437 0.81394 0.74666 0.57057 0.87414 0.81897 0.92490 0.12727 0.19752 0.16744 1.17438 0.81391 0.74870 0.57291 0.89685 0.84224 0.87537 0.13540 0.13527 0.20514 1.17431 0.81408 0.74391 0.54368 0.88578 0.84445 0.90445 0.12458 0.22590 0.10398 1.17431 0.81408 0.74334 0.54091 0.90481 0.85447 0.87616 0.15577 0.14715 0.15702 1.17431 0.81405 0.74175 0.55700 0.88648 0.83950 0.90961 0.13974 0.21495 0.12576 1.17431 0.81407 0.74342 0.54568 0.88395 0.87290 0.87762 0.07856 0.21136 0.17010 1.17441 0.81408 0.76424 0.33695 0.81749 0.80754 0.94237 -0.00557 0.10448 -0.15304 1.17441 0.81409 0.76418 0.33600 0.83409 0.83352 0.89916 -0.03827 0.03780 -0.05597 1.17426 0.81439 0.73330 0.70279 0.91868 0.91784 0.84756 0.20607 0.19968 0.13295 1.17426 0.81439 0.73332 0.70251 0.91361 0.94655 0.82396 0.20204 0.21997 0.11602 1.17426 0.81439 0.73329 0.70225 0.85829 0.95287 0.87290 0.16086 0.22300 0.15527 1.17426 0.81439 0.73328 0.70236 0.95062 0.86889 0.86444 0.22737 0.16327 0.14857 0.51697 0.27588 0.51656 0.25972 0.51421 0.29013 0.51448 0.25583 0.51530 0.28423 0.51496 0.27970 0.51587 0.25538 0.51042 0.28159 0.51286 0.28007 0.51640 0.28672 0.51712 0.25867 0.51742 0.25369 0.51862 0.25576 0.51781 0.24267 0.51863 0.25058 0.51872 0.25043 0.51879 0.25026 0.51874 0.25215 0.51372 0.27335 0.51112 0.25876 0.51113 0.25739 0.51115 0.25886 0.51372 0.27267 0.51120 0.25835 0.51102 0.25921 0.51132 0.25837 0.51374 0.27365 0.51375 0.27348 0.51135 0.25833 0.51103 0.25889 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 N N 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 H H H H H H H H H H -0.154938 -0.154949 -0.145937 -0.439170 -0.443617 -0.433799 -0.214062 -0.437062 0.533867 0.530694 -0.211967 -0.462494 -0.488548 -0.415779 -0.400150 -0.365111 -0.368026 -0.403140 -0.371975 0.397056 0.401000 -0.647514 -0.646652 -0.647387 -0.647451 0.207152 0.223718 0.195658 0.229693 0.200466 0.205341 0.228752 0.207989 0.207073 0.196885 0.224213 0.228886 0.225622 0.239527 0.230788 0.230851 0.230955 0.229106 0.212924 0.230126 0.231477 0.229991 0.213605 0.230451 0.229770 0.230311 0.212606 0.212769 0.230324 0.230081 0.00000 -1.87539290e-01 -1.05968063e+00 6.05634964e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4767 -2.6934 0.1539 2.7396 -115.8396 -141.6772 -143.7102 0.0058 -3.8120 -4.0537 17.9027 -7.9348 -9.9679 0.0058 -3.8120 -4.0537 -1.4409 -11.7255 -1.2374 8.4919 -145.0051 -5.5479 -9.7874 -10.8593 1.2513 -11.0192 -8389.1525 -5335.8542 -970.6446 39.7421 17.1543 -83.3651 11.8175 145.9940 55.3691 -2134.2351 -1704.0337 -1075.9994 3.3596 77.4970 1.6011 0 -1002.5275732 3.602E-9 1.131E-5 13.3102444,-5.899363,-7.4108814,0.0043246,-2.834097,-3.0138302 C01 [X(C23H30N2)] -0.1875393 -1.0596806 0.0605635 @ -0.000055875 0.000011091 -0.000011287 0.000046074 -0.000005255 0.000011170 -0.000028717 -0.000006539 0.000028437 0.000008811 0.000011116 -0.000006879 -0.000007472 0.000008708 -0.000007252 0.000000773 -0.000008917 0.000011149 0.000018322 0.000014983 -0.000004234 -0.000015455 0.000004699 -0.000005497 -0.000013348 -0.000013562 -0.000021522 0.000020718 -0.000000678 -0.000004153 0.000005922 -0.000012112 0.000009741 0.000006281 0.000007486 0.000006988 -0.000011406 0.000004437 0.000002052 -0.000006382 -0.000002216 0.000010467 -0.000001510 -0.000010529 -0.000000195 -0.000022055 -0.000011753 0.000000555 0.000018912 -0.000014138 -0.000004465 0.000004201 0.000004126 0.000018036 -0.000017866 -0.000003665 0.000018636 0.000030204 0.000004345 -0.000017775 -0.000009226 0.000034923 -0.000011685 0.000027599 -0.000003287 -0.000007314 0.000015018 -0.000010108 0.000002839 -0.000016344 0.000014184 -0.000015361 -0.000012585 -0.000009538 -0.000010759 -0.000000623 0.000001201 -0.000004777 -0.000000616 -0.000001906 0.000007740 -0.000002762 -0.000004878 0.000005650 -0.000003595 -0.000008001 0.000006016 -0.000005765 0.000002650 0.000007247 -0.000005130 0.000004364 0.000006968 -0.000005926 -0.000002234 0.000009506 -0.000006665 -0.000000419 0.000013653 -0.000004952 0.000002811 0.000011195 -0.000004414 0.000005660 0.000001716 0.000002761 0.000001862 -0.000000076 -0.000003188 0.000007584 0.000002477 0.000005556 -0.000001551 0.000000168 0.000001907 0.000002798 -0.000000625 -0.000001662 -0.000007924 -0.000001156 0.000004779 0.000000596 -0.000001475 0.000003556 -0.000009498 -0.000006434 0.000005427 0.000002664 -0.000011620 -0.000001292 -0.000001298 -0.000004338 0.000005423 -0.000003529 0.000004919 0.000007032 -0.000008508 -0.000008077 0.000007533 -0.000008657 -0.000005283 0.000003034 -0.000006303 -0.000007664 0.000002381 -0.000016055 0.000001748 0.000001890 0.000005773 -0.000008688 -0.000006035 0.000008496 0.000003790 0.000004021 0.000010311 0.000000642 0.000005287 0.000009108 -0.000006791 0.000005607 0.000004018 -0.000002912 0.000001833 0.000003063 -0.000005214 304.25949999999983 AuxInfo=1/0/N:22,23,24,25,8,11,6,7,5,12,14,13,15,16,18,17,19,3,9,10,20,21,4,1,2/E:(1,2,3,4)(10,11,12,13)(14,15,16,17)(19,20)(21,22)(24,25)/CRV:6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3/rA:55NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s3;s6;s4;s4;s7s8;s9;s10;s9;s10;s12;s13;s14;s15;s1s16s18;s2s17s19;s1;s1;s2;s2;s3;s4;s5;s5;s6;s6;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000239137 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C23H30N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.25949999999983 0 1 AuxInfo=1/0/N:22,23,24,25,8,11,6,7,5,12,14,13,15,16,18,17,19,3,9,10,20,21,4,1,2/E:(1,2,3,4)(10,11,12,13)(14,15,16,17)(19,20)(21,22)(24,25)/CRV:6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3/rA:55NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s3;s6;s4;s4;s7s8;s9;s10;s9;s10;s12;s13;s14;s15;s1s16s18;s2s17s19;s1;s1;s2;s2;s3;s4;s5;s5;s6;s6;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5521.inp" -scrdir="/scratch/" chk=000239137-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 000239137 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 14 14 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 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000116 0.000036 0.046578 0.016163 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.180576e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2101.2327287888 310 720 310 91 91 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 55 55 55 1.00e+00 60 F C23H30N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.25949999999983 AuxInfo=1/0/N:22,23,24,25,8,11,6,7,5,12,14,13,15,16,18,17,19,3,9,10,20,21,4,1,2/E:(1,2,3,4)(10,11,12,13)(14,15,16,17)(19,20)(21,22)(24,25)/CRV:6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3/rA:55NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s3;s6;s4;s4;s7s8;s9;s10;s9;s10;s12;s13;s14;s15;s1s16s18;s2s17s19;s1;s1;s2;s2;s3;s4;s5;s5;s6;s6;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2289751 0.1307096 0.0915301 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= 22155 NPrTT= 111300 LenC2= 18377 LenP2D= 55911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.56D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 294 295 296 296 296 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1002.08653937348 -1002.22115168658 -0.134612313103 -1002.45703398333 -0.235882296750 -1001.85622544495 0.600808538384 -1002.45141586077 -0.595190415825 -1002.52711417934 -0.075698318572 -1002.52723672464 -0.000122545301 -1002.52729476982 -0.000058045179 -1002.52756235069 -0.000267580870 -1002.52756332500 -0.000000974311 -1002.52756581647 -0.000002491463 -1002.52757538295 -0.000009566486 -1002.52757567105 -0.000000288094 -1002.52757568682 -0.000000015769 -1002.52757568702 -0.000000000202 -1002.52757568715 -0.000000000132 -1002.52757568724 -0.000000000086 -1002.52757569 17 9.971032475094e+02 -6.530555040593e+03 2.429691488608e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311200 IEndB= 311200 NGot= 939524096 MDV= 939325947 LenX= 939325947 LenY= 939229406 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523232 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= 700000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 5.59D+02 1.16D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 1.22D+02 1.92D+00. 165 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 5.94D-01 7.12D-02. 165 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 1.83D-04 1.59D-03. 87 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 1.55D-08 8.53D-06. 3 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 9.94D-13 4.88D-08. 3 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 8.31D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 753 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.590 -6.838 274.087 -11.210 14.868 209.805 538.144 -20.599 446.377 -40.216 47.846 434.437 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9973.200S 2018-01-10T18:41:37.000+01:00 -14.01047 -14.00823 -9.92970 -9.92720 -9.92343 -9.92318 -9.92152 -9.92151 -9.89146 -9.88788 -9.88429 -9.88395 -9.88316 -9.88303 -9.88261 -9.88163 -9.88125 -9.88077 -9.88019 -9.87995 -9.87981 -9.87918 -9.87669 -9.87437 -9.87128 -0.85570 -0.85348 -0.76249 -0.74553 -0.73657 -0.69692 -0.66637 -0.66392 -0.66052 -0.65274 -0.64771 -0.64475 -0.64199 -0.61222 -0.58380 -0.55916 -0.53762 -0.52479 -0.52192 -0.51821 -0.50165 -0.48856 -0.46364 -0.46081 -0.43495 -0.42974 -0.42340 -0.41803 -0.40582 -0.40389 -0.40260 -0.39685 -0.38804 -0.38281 -0.37358 -0.36993 -0.36011 -0.35913 -0.35748 -0.35619 -0.35563 -0.35195 -0.34646 -0.33765 -0.33283 -0.33114 -0.32997 -0.32565 -0.32273 -0.31368 -0.31008 -0.30052 -0.29325 -0.28484 -0.27834 -0.27319 -0.25940 -0.25519 -0.24372 -0.23287 -0.22328 -0.20575 -0.20318 -0.19177 -0.15072 -0.14300 -0.01946 -0.01676 -0.00579 0.00600 0.00806 0.07738 0.07932 0.08663 0.08861 0.09557 0.09867 0.10155 0.10348 0.10825 0.11264 0.11725 0.12366 0.12527 0.13322 0.13651 0.13981 0.14200 0.14712 0.14773 0.14881 0.14900 0.15237 0.15951 0.16243 0.16456 0.17039 0.17555 0.17773 0.18078 0.18517 0.18732 0.18996 0.19125 0.19527 0.20585 0.20965 0.21503 0.21617 0.22194 0.22276 0.22426 0.22691 0.23238 0.23559 0.24013 0.24246 0.25004 0.25623 0.26340 0.27554 0.27886 0.28135 0.28928 0.29547 0.30281 0.31017 0.31570 0.32171 0.32752 0.33030 0.33224 0.33432 0.33546 0.33762 0.33929 0.34377 0.34931 0.35088 0.35763 0.35887 0.36075 0.36424 0.37156 0.37415 0.37654 0.38036 0.38712 0.39336 0.39870 0.40206 0.40365 0.40602 0.41560 0.41856 0.42788 0.43348 0.43731 0.43838 0.44475 0.44566 0.45362 0.45546 0.46075 0.46559 0.47239 0.47946 0.48233 0.48838 0.49325 0.50653 0.51327 0.51970 0.53121 0.53923 0.55395 0.56166 0.56496 0.57071 0.58450 0.59430 0.60695 0.61491 0.62398 0.62769 0.63610 0.65461 0.65710 0.66608 0.67772 0.68512 0.68887 0.69385 0.70424 0.72775 0.73409 0.75392 0.76567 0.77170 0.78359 0.79125 0.80746 0.82952 0.84377 0.85378 0.86134 0.88809 0.91592 0.91867 0.92127 0.92946 0.95311 0.96506 0.97156 0.97814 0.99457 1.01048 1.01406 1.02697 1.03315 1.04196 1.04515 1.05913 1.06226 1.06760 1.07815 1.09015 1.09649 1.10019 1.10585 1.10620 1.11097 1.11986 1.12372 1.13499 1.13943 1.14481 1.14836 1.17060 1.18307 1.19455 1.20829 1.23032 1.24885 1.25840 1.28242 1.32126 1.32516 1.34844 1.35713 1.39535 1.40123 1.41754 1.45478 1.49400 1.51136 1.53011 1.55858 1.58901 1.59423 22.32132 22.40742 22.45522 22.53256 22.53443 22.57648 22.57838 22.58687 22.60122 22.60428 22.60561 22.62278 22.64383 22.66508 22.68593 22.69391 22.71521 22.75129 22.76899 22.77484 22.77955 22.81060 22.83513 31.56714 31.57019 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 N N 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 H H H H H H H H H H -0.155002 -0.154871 -0.146052 -0.439283 -0.443386 -0.433967 -0.214056 -0.436987 0.533868 0.530755 -0.211971 -0.462492 -0.488593 -0.415745 -0.400056 -0.365088 -0.367945 -0.403234 -0.371891 0.397027 0.400806 -0.647474 -0.646701 -0.647359 -0.647487 0.207190 0.223756 0.195610 0.229678 0.200479 0.205371 0.228744 0.207980 0.207071 0.196873 0.224184 0.228898 0.225635 0.239501 0.230801 0.230841 0.230998 0.229078 0.212930 0.230127 0.231478 0.230010 0.213625 0.230476 0.229757 0.230304 0.212599 0.212778 0.230325 0.230085 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 N N C C C C C C C C C C C C C C C C C C C C C C C -0.155002 -0.154871 0.061139 -0.215527 -0.018098 -0.028117 0.014688 -0.021936 0.533868 0.530755 -0.015098 -0.238309 -0.259695 -0.190110 -0.160554 -0.134288 -0.137104 -0.172236 -0.142812 0.397027 0.400806 0.027061 0.027410 0.025302 0.025702 0.00000 2.03755620e-01 -1.05832457e+00 -1.97650170e-02 3.44590163e+02 -6.83762421e+00 2.74086534e+02 -1.12098292e+01 1.48676521e+01 2.09804646e+02 -7.0332 -0.0006 -0.0003 -0.0001 1.0669 7.0383 22.3928 27.6499 33.2644 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2650 27.6202 33.1143 39.0235 51.6975 58.6026 78.1523 79.0220 81.7510 84.7145 115.9689 119.7401 123.6187 167.4038 190.7268 205.6655 206.9484 209.1335 220.9348 231.0381 245.6451 295.1459 305.9565 329.7188 350.5814 393.4020 406.3197 414.8509 417.0717 422.2090 444.8791 464.2369 474.1311 500.7025 514.4211 529.2767 542.2814 552.9788 572.8051 632.8791 636.1539 686.7916 710.9146 719.3052 726.1077 738.5320 749.0820 796.6433 804.9978 806.0226 806.8077 826.8345 830.4645 852.0928 857.0513 891.6270 929.9467 934.0756 937.8098 944.9240 946.1872 950.6618 952.5463 966.6838 984.0362 992.2610 998.8776 999.6231 1055.9268 1057.4415 1063.9618 1084.7352 1099.8557 1109.7759 1109.7934 1112.7035 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