Gaussian 09 GINC-KIMIK2034 CBGUSER 000234105 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 362.2277999999997 0 1 AuxInfo=1/0/N:25,28,27,26,10,18,9,23,16,17,22,12,14,11,8,24,21,20,13,19,15,7,6,5,4,3,2,1/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,25.1/rA:51OOOO1OO1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s8;s10;s12;s11s13;s1s13;s12;s11;s14;s2s15;s3s16s19;s4s17;s6s7;s18;s5s21s23;s22;s1;s2;s3;s8;s9;s9;s10;s10;s7;s16;s17;s18;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3714.inp" -scrdir="/scratch/" chk=000234105.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 000234105 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 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 21 22 23 23 25 25 25 26 26 26 27 27 27 28 28 28 15 26 19 27 20 28 21 24 51 22 8 22 34 9 11 29 10 30 31 12 32 33 14 17 13 16 14 15 18 19 20 35 21 36 23 37 20 24 25 24 38 39 40 41 42 43 44 45 46 47 48 49 50 1.366 1.4528 1.3928 1.4586 1.378 1.4552 1.23 1.3674 1.0238 1.2193 1.4802 1.4012 1.015 1.545 1.5432 1.1398 1.5327 1.111 1.1099 1.5011 1.1095 1.1123 1.4524 1.3579 1.4079 1.3982 1.4892 1.4206 1.3661 1.4119 1.3999 1.0888 1.4441 1.1095 1.4271 1.1072 1.4125 1.4965 1.5028 1.3531 1.1013 1.1032 1.0978 1.0971 1.0971 1.0925 1.0957 1.092 1.0953 1.0947 1.0941 1.0959 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 19 20 24 8 8 22 7 7 7 9 9 11 8 8 8 10 10 30 9 9 9 12 12 32 8 8 14 10 10 13 12 12 14 11 11 13 1 1 13 12 12 20 11 11 21 14 14 23 2 2 15 3 3 16 4 4 17 6 6 7 18 18 24 5 5 21 22 22 22 39 39 40 1 1 1 42 42 43 2 2 2 45 45 46 3 3 3 48 48 49 1 2 3 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 26 27 28 51 22 34 34 9 11 29 11 29 29 10 30 31 30 31 31 12 32 33 32 33 33 14 17 17 13 16 16 14 15 15 13 18 18 13 19 19 20 35 35 21 36 36 23 37 37 15 20 20 16 19 19 17 24 24 7 25 25 24 38 38 21 23 23 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 119.3954 112.5764 116.5124 110.1132 120.5973 117.561 121.8102 112.2835 110.6939 105.9695 113.1194 106.0775 108.2504 115.9453 108.6487 108.2689 109.4693 108.626 105.3591 110.5343 109.4282 110.2843 111.3689 110.0493 105.0454 119.5485 112.7386 127.7116 118.8608 120.2734 120.8568 120.3825 118.923 120.6627 118.3324 127.2227 114.4293 113.0885 126.3799 120.5316 119.8502 121.2595 118.8901 132.5291 117.6609 109.8071 131.4726 116.2934 112.2313 119.9741 121.0574 118.9055 114.664 124.3385 120.771 122.5017 114.5322 122.9585 120.8426 124.24 114.9154 127.6333 115.6302 116.7335 113.0937 116.5373 130.369 109.6394 112.103 112.5461 106.9521 107.0793 108.2469 101.32 109.5587 110.7766 111.8198 111.9874 110.9894 109.9916 110.1043 102.1792 111.125 111.605 111.495 108.1786 111.8146 102.0218 111.1678 111.4336 111.8426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 15 15 15 27 27 19 19 19 28 28 20 20 20 51 51 22 22 22 34 34 34 8 8 34 34 7 7 7 11 11 11 29 29 29 7 7 9 9 29 29 8 8 8 30 30 30 31 31 31 9 9 32 32 33 33 8 8 17 17 8 8 14 14 10 10 16 16 10 10 13 13 12 12 15 15 12 12 14 14 11 11 13 13 1 1 13 13 12 12 35 35 11 11 36 36 14 14 37 37 2 2 15 15 4 4 17 17 6 6 6 7 7 7 18 18 38 38 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 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 21 21 21 21 22 22 22 22 22 22 23 23 23 23 15 15 26 26 26 19 19 27 27 27 20 20 28 28 28 24 24 8 8 8 8 8 8 22 22 22 22 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 17 17 17 17 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 25 25 24 24 24 24 13 19 42 43 44 15 20 45 46 47 16 19 48 49 50 21 23 9 11 29 9 11 29 6 25 6 25 10 30 31 10 30 31 10 30 31 14 17 14 17 14 17 12 32 33 12 32 33 12 32 33 13 16 13 16 13 16 13 18 13 18 21 36 21 36 14 15 14 15 20 35 20 35 11 18 11 18 1 19 1 19 23 37 23 37 2 20 2 20 3 19 3 19 4 24 4 24 24 38 24 38 3 16 3 16 5 23 5 23 39 40 41 39 40 41 5 21 5 21 175.4035 -4.6171 -169.1475 72.5976 -50.1785 -108.3302 74.5866 63.4505 -59.3395 -177.9061 -134.7206 50.7291 74.1012 -48.6384 -168.3069 -0.8762 179.1497 115.2539 -117.272 -0.123 -66.7505 60.7235 177.8725 -2.2867 178.2038 179.8044 0.2949 91.7285 -32.0099 -145.9506 -34.4427 -158.1811 87.8782 -152.96 83.3016 -30.6392 -61.2419 119.154 65.7722 -113.8319 -176.979 3.4169 -50.4565 -173.4607 71.4634 72.8539 -50.1503 -165.2261 -172.5884 64.4074 -50.6684 72.0661 -106.8539 -166.0653 15.0146 -49.992 131.0879 2.1031 -176.3718 -178.3584 3.1666 178.2768 -2.4159 -1.2879 178.0194 5.7009 -176.3397 -175.3856 2.5738 177.4037 -2.7155 -1.4946 178.3862 -56.7006 121.9657 125.3758 -55.958 179.8683 -0.1125 -2.1782 177.8411 -0.8071 179.8413 -179.3328 1.3157 -0.4763 176.6694 179.5017 -3.3526 -176.8559 -2.0925 3.2605 178.0239 179.0157 -2.0454 -0.3322 178.6068 -1.9034 178.7562 177.4686 -1.8719 -4.1729 -178.4079 178.7134 4.4784 1.1852 -178.8453 -177.8312 2.1384 -1.2436 117.3808 -120.308 178.247 -63.1286 59.1826 -179.3136 0.7177 0.0206 -179.9481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 273 306 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 51 51 51 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= 23005 NPrTT= 118027 LenC2= 19734 LenP2D= 60912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 1.47D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 273 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00217 0.00369 0.00462 0.00550 0.00866 0.00965 0.01026 0.01126 0.01191 0.01305 0.01375 0.01446 0.01643 0.01738 0.01779 0.01790 0.01848 0.01884 0.01963 0.02062 0.02088 0.02107 0.02112 0.02148 0.02239 0.02283 0.02380 0.02418 0.02867 0.03001 0.03390 0.03544 0.03864 0.04572 0.04708 0.05519 0.05693 0.06195 0.06394 0.06758 0.07101 0.07297 0.08291 0.08649 0.09270 0.09919 0.10060 0.10117 0.10591 0.10679 0.10959 0.12071 0.13523 0.15033 0.15645 0.15818 0.15925 0.15975 0.16001 0.16006 0.16010 0.16013 0.16024 0.16050 0.16082 0.16142 0.16209 0.16320 0.16579 0.17042 0.17319 0.17799 0.20177 0.21429 0.21804 0.22330 0.22458 0.23301 0.23466 0.23681 0.23910 0.24634 0.24843 0.24955 0.25034 0.25104 0.25434 0.25716 0.25816 0.26555 0.27120 0.27919 0.28012 0.29163 0.30255 0.31222 0.31918 0.32178 0.32345 0.32479 0.32571 0.32647 0.32704 0.32914 0.33016 0.33402 0.33477 0.33550 0.33885 0.33975 0.34055 0.34152 0.34198 0.34202 0.34275 0.34292 0.34326 0.34560 0.34774 0.34947 0.35523 0.36827 0.36932 0.37356 0.37560 0.39012 0.39164 0.39972 0.40858 0.41649 0.41873 0.43837 0.44415 0.45323 0.45483 0.45897 0.46460 0.49573 0.50472 0.51512 0.51910 0.53133 0.55881 0.69233 0.76111 0.91221 RFO step: Lambda=-6.71822586D-08. 1 2 3 0.00119971 0.00000205 0.00000000 0.00000181 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 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 2.65474 2.79844 2.67844 2.80643 2.66326 2.80368 2.46489 2.59131 1.94455 2.39777 2.79096 2.62615 1.92904 2.95244 2.92461 2.08631 2.93845 2.09020 2.09172 2.86687 2.08742 2.09195 2.74124 2.64959 2.70114 2.66678 2.84598 2.70393 2.66369 2.69113 2.66438 2.06786 2.72096 2.07566 2.68056 2.07289 2.68729 2.80637 2.88423 2.63177 2.07267 2.08536 2.08553 2.08668 2.07911 2.08095 2.09305 2.09037 2.08789 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0.03062 1.54619 -0.60240 -2.61875 -0.69533 -2.84392 1.42292 -2.76490 1.36970 -0.64665 -1.00075 2.15288 1.24804 -1.88152 -2.97505 0.17858 -0.81147 -2.95016 1.30393 1.30834 -0.83036 -2.85945 -2.92993 1.21456 -0.81453 1.22944 -1.90472 -2.92862 0.22040 -0.87575 2.27327 -0.03362 3.13652 3.09406 -0.01899 3.13234 -0.02467 0.00414 3.13032 0.08131 -3.08214 -3.06767 0.05207 3.10321 -0.04533 -0.03087 3.10378 -0.93571 2.18026 2.22819 -0.93902 3.00725 -0.00403 -0.15625 3.11566 0.00440 3.12511 -3.10977 0.01094 0.05496 -3.07081 3.06062 -0.06514 -3.09330 -0.03936 0.05506 3.10901 -3.12924 0.02147 0.02719 -3.10529 0.01132 3.13796 -3.10954 0.01709 0.01159 -3.03876 3.13711 0.08677 -0.00447 3.12747 3.12867 -0.02258 -0.99642 1.04276 -3.12267 2.14055 -2.10345 0.01430 3.13214 0.00087 0.00531 -3.12596 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000013 0.009547 0.001200 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.184824e-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 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 21 22 23 23 25 25 25 26 26 26 27 27 27 28 28 28 15 26 19 27 20 28 21 24 51 22 8 22 34 9 11 29 10 30 31 12 32 33 14 17 13 16 14 15 18 19 20 35 21 36 23 37 20 24 25 24 38 39 40 41 42 43 44 45 46 47 48 49 50 1.4048 1.4809 1.4174 1.4851 1.4093 1.4836 1.3044 1.3713 1.029 1.2688 1.4769 1.3897 1.0208 1.5624 1.5476 1.104 1.555 1.1061 1.1069 1.5171 1.1046 1.107 1.4506 1.4021 1.4294 1.4112 1.506 1.4309 1.4096 1.4241 1.4099 1.0943 1.4399 1.0984 1.4185 1.0969 1.4221 1.4851 1.5263 1.3927 1.0968 1.1035 1.1036 1.1042 1.1002 1.1012 1.1076 1.1062 1.1049 1.1006 1.1061 1.1038 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 19 20 24 8 8 22 7 7 7 9 9 11 8 8 8 10 10 30 9 9 9 12 12 32 8 8 14 10 10 13 12 12 14 11 11 13 1 1 13 12 12 20 11 11 21 14 14 23 2 2 15 3 3 16 4 4 17 6 6 7 18 18 24 5 5 21 22 22 22 39 39 40 1 1 1 42 42 43 2 2 2 45 45 46 3 3 3 48 48 49 1 2 3 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 26 27 28 51 22 34 34 9 11 29 11 29 29 10 30 31 30 31 31 12 32 33 32 33 33 14 17 17 13 16 16 14 15 15 13 18 18 13 19 19 20 35 35 21 36 36 23 37 37 15 20 20 16 19 19 17 24 24 7 25 25 24 38 38 21 23 23 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 118.2924 113.3591 115.7698 103.1882 121.4955 118.9236 119.4534 113.1622 112.3814 103.0965 112.1726 107.2256 108.1361 114.8259 107.3282 108.4179 110.3762 108.3913 107.2322 112.0035 109.064 108.6044 110.4276 109.614 106.9816 118.3544 113.8968 127.7447 119.0418 120.7587 120.1982 120.5225 118.6884 120.777 119.4488 125.5549 114.9783 117.3377 121.5944 120.631 120.9336 120.7825 118.2828 133.0006 116.0386 110.9559 132.2523 114.3663 113.3723 119.4763 120.9805 119.5368 118.006 121.9864 119.8085 122.1077 113.9485 123.9419 122.6191 122.223 115.1571 128.4887 116.5487 114.9576 111.4944 119.5056 128.9977 109.1511 108.86 113.3671 107.3115 109.0813 108.8935 104.631 110.9242 110.1947 111.1975 109.8351 109.9479 110.0518 110.4571 105.5522 110.3006 109.9568 110.4245 109.7875 111.0294 105.1412 110.0827 109.9271 110.7686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 15 15 15 27 27 19 19 19 28 28 20 20 20 51 51 22 22 22 34 34 34 8 8 34 34 7 7 7 11 11 11 29 29 29 7 7 9 9 29 29 8 8 8 30 30 30 31 31 31 9 9 32 32 33 33 8 8 17 17 8 8 14 14 10 10 16 16 10 10 13 13 12 12 15 15 12 12 14 14 11 11 13 13 1 1 13 13 12 12 35 35 11 11 36 36 14 14 37 37 2 2 15 15 4 4 17 17 6 6 6 7 7 7 18 18 38 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 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 21 21 21 21 22 22 22 22 22 22 23 23 23 15 15 26 26 26 19 19 27 27 27 20 20 28 28 28 24 24 8 8 8 8 8 8 22 22 22 22 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 17 17 17 17 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 25 25 24 24 24 13 19 42 43 44 15 20 45 46 47 16 19 48 49 50 21 23 9 11 29 9 11 29 6 25 6 25 10 30 31 10 30 31 10 30 31 14 17 14 17 14 17 12 32 33 12 32 33 12 32 33 13 16 13 16 13 16 13 18 13 18 21 36 21 36 14 15 14 15 20 35 20 35 11 18 11 18 1 19 1 19 23 37 23 37 2 20 2 20 3 19 3 19 4 24 4 24 24 38 24 38 3 16 3 16 5 23 5 23 39 40 41 39 40 41 5 21 5 132.7204 -54.8219 -177.992 62.0145 -59.9784 -109.0579 70.0181 63.0241 -59.0048 -178.3739 -125.1637 59.977 64.3117 -57.6451 -177.4858 -0.0399 -179.5431 119.274 -112.4028 3.7919 -64.8539 63.4694 179.6641 -2.6448 177.673 -178.4955 1.8223 88.5742 -34.5334 -150.0633 -39.8571 -162.9647 81.5054 -158.4294 78.463 -37.067 -57.3255 123.3583 71.5159 -107.8003 -170.4507 10.2331 -46.4768 -169.0199 74.7243 74.9832 -47.5599 -163.8157 -167.8538 69.6031 -46.6527 70.4481 -109.1284 -167.7875 12.636 -50.1687 130.2548 -1.9266 179.6976 177.2828 -1.093 179.4769 -1.4121 0.2379 179.3489 4.6421 -176.6108 -175.7789 2.9681 177.8075 -2.589 -1.764 177.8394 -53.6014 124.9409 127.678 -53.7797 172.316 -0.2184 -8.9403 178.5253 0.2559 179.0658 -178.1838 0.6261 3.1456 -175.944 175.3577 -3.7318 -177.2215 -2.2463 3.1654 178.1406 -179.2943 1.2357 1.561 -177.909 0.6477 179.7923 -178.1713 0.9732 0.6534 -174.1155 179.7289 4.96 -0.2524 179.1912 179.2564 -1.3 -57.3642 59.4759 -179.1689 122.3194 -120.8405 0.5147 179.4578 0.0526 0.3018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 362.2277999999997 AuxInfo=1/0/N:25,28,27,26,10,18,9,23,16,17,22,12,14,11,8,24,21,20,13,19,15,7,6,5,4,3,2,1/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,25.1/rA:51OOOO1OO1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s8;s10;s12;s11s13;s1s13;s12;s11;s14;s2s15;s3s16s19;s4s17;s6s7;s18;s5s21s23;s22;s1;s2;s3;s8;s9;s9;s10;s10;s7;s16;s17;s18;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2548752 0.1262050 0.1087509 -18.72729 -14.01078 -9.99482 -9.98029 -9.97888 -9.97671 -9.97253 -9.97076 -9.96104 -9.95120 -9.94661 -9.94458 -9.93527 -9.92800 -9.92264 -9.92159 -9.91797 -9.91661 -9.91000 -9.90437 -9.90412 -9.90257 -9.89733 -1.00823 -0.99632 -0.99288 -0.97746 -0.96573 -0.95273 -0.84312 -0.80699 -0.77738 -0.74327 -0.72577 -0.72230 -0.69709 -0.68445 -0.67659 -0.66613 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0.28456 0.28572 0.29498 0.29721 0.29922 0.30181 0.30744 0.31151 0.32164 0.32414 0.33422 0.33750 0.34515 0.34987 0.35851 0.36259 0.36601 0.37207 0.38030 0.38220 0.38888 0.39617 0.40172 0.40280 0.40801 0.41687 0.41801 0.42193 0.43304 0.44171 0.44341 0.44896 0.45285 0.45659 0.46275 0.47001 0.47789 0.48596 0.49160 0.49436 0.50660 0.51302 0.52950 0.53069 0.54570 0.55603 0.56020 0.56632 0.57030 0.58245 0.58758 0.60079 0.60412 0.61285 0.61490 0.62895 0.63781 0.64546 0.65930 0.66401 0.66867 0.67022 0.69205 0.70005 0.71981 0.73498 0.74444 0.74825 0.75565 0.77418 0.79788 0.80332 0.81222 0.81993 0.82770 0.83492 0.84648 0.85682 0.86402 0.87181 0.88436 0.88971 0.89039 0.91016 0.91578 0.92704 0.92760 0.94091 0.94579 0.96294 0.96841 0.97647 0.99748 1.00580 1.01054 1.02715 1.03268 1.04007 1.05508 1.05589 1.05820 1.07081 1.07502 1.08302 1.09422 1.10064 1.11071 1.11503 1.11809 1.12174 1.13236 1.13917 1.14300 1.16150 1.16501 1.18223 1.22227 1.22740 1.23357 1.24358 1.25006 1.26785 1.28640 1.30039 1.31031 1.35891 1.39176 1.39924 1.46282 1.47139 1.55418 1.68090 1.69082 1.71996 1.75891 1.78825 1.83304 22.27764 22.41639 22.43970 22.51009 22.52470 22.53111 22.54176 22.55863 22.59254 22.60978 22.62008 22.62426 22.63663 22.65533 22.70081 22.70637 22.71134 22.73956 22.77900 22.78111 22.83357 31.50593 41.52021 41.53211 41.55583 41.56545 41.57408 41.58318 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 8.5701 3.1566 -0.8347 9.1710 -172.2478 -174.6553 -151.4583 -2.7899 -11.2591 -5.7748 -6.1273 -8.5348 14.6622 -2.7899 -11.2591 -5.7748 181.0658 74.9382 -74.5866 49.5086 45.3347 -40.4473 17.0828 -7.4567 -10.6266 21.5838 -8283.6363 -3797.6069 -1907.6884 39.5557 104.1835 -128.8831 -119.8542 120.0559 -68.6170 -2093.8657 -1660.6208 -864.1815 -13.2138 -7.6300 4.9907 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.2277999999997 AuxInfo=1/0/N:25,28,27,26,10,18,9,23,16,17,22,12,14,11,8,24,21,20,13,19,15,7,6,5,4,3,2,1/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,25.1/rA:51OOOO1OO1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s8;s10;s12;s11s13;s1s13;s12;s11;s14;s2s15;s3s16s19;s4s17;s6s7;s18;s5s21s23;s22;s1;s2;s3;s8;s9;s9;s10;s10;s7;s16;s17;s18;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2527456 0.1228265 0.1059422 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= 311 312 313 313 313 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 23005 NPrTT= 118027 LenC2= 19638 LenP2D= 60487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 1.60D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 313 313 313 313 313 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1317.91621652908 -1317.95356406987 -0.037347540786 -1317.74739594001 0.206168129860 -1318.05281053919 -0.305414599181 -1318.21894077513 -0.166130235936 -1318.20934644590 0.009594329228 -1318.36373450746 -0.154388061563 -1318.38179392685 -0.018059419389 -1318.38426813077 -0.002474203920 -1318.38485771137 -0.000589580605 -1318.38491719687 -0.000059485491 -1318.38492327473 -0.000006077863 -1318.38518196106 -0.000258686331 -1318.38519736005 -0.000015398991 -1318.38519194890 0.000005411151 -1318.38519842238 -0.000006473481 -1318.38519863846 -0.000000216075 -1318.38519864995 -0.000000011493 -1318.38519865112 -0.000000001170 -1318.38519865135 -0.000000000227 -1318.38519865135 0.000000000000 -1318.38519865140 -0.000000000055 -1318.38519865 22 1.313623107656e+03 -8.575674444578e+03 3.195670499436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341392 IEndB= 341392 NGot= 939524096 MDV= 939305947 LenX= 939305947 LenY= 939199230 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. 3.37172002e+00 1.24189186e+00 -3.28400354e-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 8 8 8 8 8 8 7 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 -0.003632288 0.002703634 -0.009164294 0.007539854 0.006516446 -0.001595174 0.008039475 -0.008256830 -0.004902456 -0.083662386 -0.021549755 -0.007413761 -0.021245846 0.004284424 -0.002033580 -0.053873675 -0.045526491 0.003521080 -0.006479268 -0.006172659 -0.000511739 -0.005534088 -0.009155153 -0.005702452 -0.003522238 -0.013172671 0.011373875 -0.002207144 0.005825056 0.012975495 0.023226267 -0.004455090 0.004420213 0.000033314 -0.001904815 0.008257334 0.003046922 -0.003999321 0.001867493 0.009978227 -0.026259363 0.001242569 -0.005583684 -0.005663878 0.015935038 -0.002305158 -0.000550778 -0.000758703 -0.034743602 -0.005675798 -0.002334748 -0.010475150 0.036284541 -0.002088755 -0.007234164 0.001757957 0.009265681 -0.009860848 -0.008620656 0.006929893 0.068045145 0.025302862 0.005528833 0.041603820 0.044422294 0.007553224 0.034295582 0.013638976 0.002501169 -0.023954381 -0.012263695 -0.001255366 0.006398178 -0.007701707 -0.014768429 -0.010729778 0.009947897 -0.004631845 0.008224792 0.008890858 -0.002372051 0.010965903 -0.003549052 0.001018822 0.018045863 0.013906902 -0.003898510 -0.001891942 0.002072680 -0.002443048 0.000188930 0.001563589 -0.000132418 0.000541036 -0.000298846 -0.003398584 0.000268738 -0.002524836 -0.002779908 0.004984509 0.002065535 -0.002598054 0.001855688 -0.001018371 0.002082400 0.003425337 0.006127389 0.000300099 -0.003843195 -0.006702124 0.001169704 -0.001920202 -0.003413501 -0.000122883 -0.001582605 0.000481113 0.002107961 0.000019252 0.005640093 -0.001107554 0.004721033 0.001150523 0.003724541 0.002446135 0.003426257 -0.007026966 0.003831096 0.000151667 -0.007904451 0.001573084 0.003246142 -0.003067586 -0.004387413 -0.006440568 -0.006275765 0.004099119 -0.005919039 0.000727968 0.005112231 -0.005014451 -0.006989060 0.002280891 0.007176258 0.004431340 0.001295001 0.003710736 -0.001599911 0.006951923 0.006183214 0.000533101 0.015631707 -0.000667592 0.001410221 0.083662386 0.014595077 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1318.41663651010 -1318.41664957318 -0.000013063079 -1318.41664938418 0.000000188998 -1318.41664961030 -0.000000226117 -1318.41664962982 -0.000000019528 -1318.41664963951 -0.000000009682 -1318.41664964084 -0.000000001337 -1318.41664964093 -0.000000000083 -1318.41664964091 0.000000000019 -1318.41664964 9 1.312176960827e+03 -8.510257456729e+03 3.163661496617e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341392 IEndB= 341392 NGot= 939524096 MDV= 939305947 LenX= 939305947 LenY= 939199230 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 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0.041514 0.043255 0.049621 0.059651 0.067256 0.069463 0.082385 0.085763 0.093435 0.095344 0.100439 0.105923 0.110468 0.114901 0.118075 0.122262 0.128912 0.134818 0.138119 0.143465 0.148318 0.152357 0.152962 0.157272 0.160230 0.161129 0.163398 0.166837 0.169600 0.171965 0.177754 0.181311 0.187019 0.190177 0.191059 0.194444 0.201339 0.204104 0.211169 0.214953 0.218263 0.225896 0.227913 0.233941 0.244527 0.247650 0.251439 0.254713 0.258803 0.260349 0.263749 0.266896 0.271292 0.280222 0.284072 0.288816 0.291852 0.293807 0.296736 0.301713 0.305437 0.313742 0.321741 0.325803 0.334377 0.341706 0.343632 0.345665 0.355126 0.359501 0.366856 0.370043 0.374872 0.382741 0.387807 0.394533 0.400399 0.403045 0.404417 0.408714 0.418459 0.422936 0.433367 0.441522 0.442816 0.449602 0.454217 0.460273 0.464728 0.472454 0.476493 0.483088 0.494719 0.498729 0.505016 0.515216 0.529767 0.532216 0.546891 0.553909 0.556642 0.570094 0.580239 0.585163 0.587254 0.595569 0.603181 0.615752 0.616420 0.635051 0.641575 0.645533 0.662119 0.667799 0.680693 0.704988 0.713015 0.717986 0.729865 0.743689 0.752264 0.782635 0.789931 0.798174 0.804758 0.809498 0.820377 0.826714 0.834502 0.849048 0.864365 0.869289 0.885628 0.889253 0.897673 0.903703 0.913690 0.919974 0.931387 0.939725 0.944564 0.954027 0.957048 0.968526 0.988040 0.995319 1.000581 1.010455 1.012748 1.030371 1.048096 1.052185 1.059268 1.067898 1.070120 1.077179 1.081334 1.097616 1.103066 1.112108 1.125517 1.134813 1.135929 1.139287 1.145336 1.159867 1.164040 1.181219 1.189886 1.195825 1.213794 1.226593 1.241461 1.248288 1.259092 1.264186 1.285162 1.297311 1.366302 1.388673 1.447131 1.452857 1.542639 1.676471 1.694680 1.710755 1.739161 1.747427 1.785415 22.262981 22.404909 22.430179 22.500978 22.515072 22.521082 22.531995 22.545401 22.578306 22.589612 22.607520 22.612774 22.626293 22.649368 22.681803 22.685914 22.692893 22.718267 22.750352 22.751414 22.808146 31.496102 41.518212 41.528432 41.544838 41.551599 41.567085 41.567763 29.117575 29.115969 29.117333 29.116992 29.118151 29.117874 22.045184 15.959019 15.954283 15.954695 15.954297 15.955046 15.954389 15.958439 15.958427 15.958232 15.957442 15.954527 15.953602 15.953821 15.953712 15.952225 15.953662 15.952735 15.952771 15.956142 15.957244 15.955248 2.461290 2.402649 2.534539 2.653973 2.439238 2.696964 1.979589 1.622509 1.590656 1.558241 1.646248 1.664249 1.650051 1.724869 1.537977 1.602464 1.603362 1.662108 1.674033 1.680555 1.618597 1.647791 1.621388 1.526861 1.512304 1.634740 1.619432 1.548945 1.401180 1.630406 1.618333 1.507622 1.554518 1.244443 1.384984 1.421791 1.199143 1.254274 1.269920 1.204964 1.361592 1.259390 1.227742 1.202200 1.247205 1.313668 1.308889 1.389238 1.970986 1.206227 1.290459 1.525812 1.658600 1.403359 2.000040 1.711277 1.576640 1.687372 1.771176 1.838192 1.575339 1.566093 1.512394 1.858033 2.120398 1.848162 1.680506 2.106693 1.920759 2.174955 2.023668 1.976736 2.278695 1.879752 1.631672 1.784764 1.687886 1.676666 2.122738 1.995709 1.901142 1.987582 1.774671 1.267544 1.561815 1.769552 1.883426 1.389777 1.570060 1.562006 1.285913 1.301658 1.458086 1.296399 1.309963 1.456194 1.357491 1.496504 1.109778 1.155227 1.311356 1.302820 1.264338 1.280842 1.269272 1.378765 1.356922 1.572181 1.259198 1.360180 1.264159 1.872743 1.408186 1.736055 1.780307 1.775774 2.163470 1.756769 1.532197 1.562214 1.550472 1.738321 1.503253 1.587025 1.835758 1.737105 1.371784 1.382290 1.659540 1.557651 1.611532 1.462725 1.485672 1.614127 1.632424 1.642184 1.880601 1.724781 1.828630 1.943572 1.624069 1.894261 2.209181 1.806839 1.899297 2.302427 1.868966 1.727373 1.864233 1.607870 1.796436 1.989434 1.807072 1.945337 2.338725 2.428194 1.904333 1.895235 2.007719 2.224453 1.862426 1.880556 2.464406 2.066133 1.976097 2.086287 2.007044 2.003393 2.221729 1.829979 2.546859 2.050258 1.930686 2.082696 2.922719 2.903577 1.980020 2.219079 2.202421 2.110989 2.231589 2.437578 2.532824 2.365393 2.412346 2.134093 2.289330 2.078083 2.222269 2.538311 2.202563 2.177625 2.519742 2.489833 2.127017 2.440276 2.302868 2.200985 2.337863 2.510495 2.432856 2.406640 2.440923 2.390047 2.596936 2.675350 2.661783 2.589185 2.521971 2.562234 2.563170 2.811746 2.814963 2.874142 2.764618 2.828097 2.767157 2.650091 2.742332 2.841686 2.846166 2.850472 2.726835 2.823667 2.779992 2.862764 2.810180 2.774379 2.910229 2.821185 2.857806 2.841995 2.756203 2.826579 2.659398 2.826051 2.747195 2.757917 2.673754 2.669979 2.779218 2.741427 2.749115 2.886888 2.810460 2.773129 2.733946 2.817829 2.908267 2.699077 2.795847 2.917317 2.833845 2.990948 2.805367 3.056764 2.993934 3.105780 3.276216 2.961771 3.006628 3.187600 3.207860 3.269462 5.050517 5.141111 5.376222 5.383044 5.163258 5.460401 57.411789 57.407104 57.409817 57.391974 57.393041 57.393688 57.412047 57.403250 57.411933 57.407467 57.404197 57.390459 57.399732 57.401507 57.392251 57.397996 57.390476 57.400059 57.391019 57.392156 57.394108 80.073826 105.846771 105.842760 105.840827 105.846328 105.840936 105.839985 1.312176960827D+03 PT46684.700S 2017-12-18T22:11:45.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13227 0.85938 0.94270 0.89130 1.18158 1.20000 1.07577 0.36283 0.36585 0.23673 1.13228 0.85944 0.93504 0.92190 1.20144 1.12535 1.12446 0.34574 0.37227 0.28810 1.13227 0.85943 0.93995 0.90015 0.99086 1.12514 1.33631 0.17597 0.34522 0.47176 1.13242 0.85927 0.96457 0.86310 1.07845 1.30882 1.02402 0.21297 0.45017 0.38142 1.13229 0.85945 0.94736 0.89912 1.00721 1.19085 1.26027 0.21579 0.39910 0.50358 1.13243 0.85928 0.96978 0.83550 1.07657 1.12039 1.21988 0.27312 0.33519 0.41703 1.15919 0.83112 0.82349 0.72268 1.02945 1.04741 1.03011 0.24236 0.25495 0.24478 1.17433 0.81394 0.71825 0.74868 0.87964 0.89539 0.82108 0.15509 0.10974 0.04153 1.17430 0.81413 0.72706 0.61937 0.90584 0.88289 0.87188 0.18308 0.14450 0.10339 1.17421 0.81411 0.71783 0.70993 0.91119 0.88915 0.89534 0.22539 0.15392 0.17423 1.17442 0.81366 0.76035 0.39184 0.93910 0.90140 0.73912 -0.20689 -0.30012 0.19119 1.17435 0.81371 0.75379 0.38841 0.92916 0.80711 0.86757 -0.17751 0.08568 -0.18143 1.17421 0.81365 0.73642 0.50763 0.89905 0.86191 0.89014 -0.05465 0.26761 -0.00256 1.17427 0.81368 0.74976 0.43001 0.89880 0.92806 0.80402 -0.11963 -0.26391 0.20765 1.17434 0.81367 0.76338 0.35102 0.92579 0.82389 0.82008 0.06617 0.15045 0.01533 1.17428 0.81393 0.74313 0.57797 0.92141 0.84240 0.89405 0.19104 0.25723 0.26583 1.17435 0.81380 0.75011 0.59765 0.93320 0.93119 0.77095 0.13104 0.24883 0.25100 1.17439 0.81383 0.75660 0.55303 0.93324 0.94574 0.73335 0.14687 0.02962 0.21968 1.17424 0.81386 0.74826 0.33945 0.86563 0.89135 0.84263 0.05564 0.20750 0.09916 1.17437 0.81380 0.76805 0.32404 0.78614 0.86480 0.91355 -0.05105 0.15570 -0.01230 1.17442 0.81374 0.78575 0.30484 0.88514 0.92140 0.74567 0.07178 0.05812 0.17737 1.17452 0.81419 0.79670 0.20308 0.85070 0.80773 0.84505 0.08200 0.09956 0.09771 1.17429 0.81399 0.74783 0.53383 0.91819 0.94777 0.78708 0.08287 0.14369 0.24565 1.17448 0.81372 0.78258 0.36537 0.85888 0.89523 0.77489 -0.03231 0.01978 0.19137 1.17416 0.81429 0.72578 0.71086 0.91141 0.94163 0.90255 0.19786 0.24614 0.18516 1.17434 0.81419 0.75370 0.68192 0.92520 0.89801 0.81970 0.14729 0.16798 0.11985 1.17435 0.81422 0.74948 0.68608 0.91874 0.85381 0.87193 0.17672 0.14236 0.14930 1.17432 0.81427 0.74865 0.69382 0.85203 0.81107 0.98895 0.14242 0.11814 0.19830 0.49688 0.23032 0.50936 0.25460 0.51350 0.25920 0.51364 0.25346 0.50965 0.25417 0.49571 0.16747 0.51398 0.21075 0.50629 0.24714 0.51253 0.26044 0.50865 0.24939 0.50438 0.23544 0.50834 0.25419 0.50885 0.25530 0.51624 0.25352 0.52079 0.26033 0.51276 0.23961 0.51879 0.26337 0.51493 0.22684 0.51648 0.24593 0.51747 0.25434 0.51140 0.22365 0.51641 0.25407 0.44644 0.16794 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 O O O O O O N 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 -0.248405 -0.306014 -0.277057 -0.275217 -0.415023 -0.239171 -0.385535 -0.357656 -0.426430 -0.665288 0.595931 0.539155 -0.093413 0.377294 0.095887 -0.681269 -0.602098 -0.306343 -0.037710 0.262912 0.061763 0.228777 -0.395173 0.155997 -0.809835 -0.502181 -0.537006 -0.541967 0.272793 0.236048 0.227304 0.232900 0.236176 0.336820 0.275271 0.246571 0.227025 0.241965 0.260180 0.237475 0.235846 0.230240 0.218878 0.247637 0.217840 0.258222 0.237599 0.228194 0.264946 0.229526 0.385620 0.00000 -18.72627 -14.02364 -9.99877 -9.99002 -9.98502 -9.98326 -9.98096 -9.97849 -9.95955 -9.95409 -9.95148 -9.95060 -9.94747 -9.94322 -9.93681 -9.93575 -9.93465 -9.93060 -9.92309 -9.91932 -9.91406 -9.91214 -9.90148 -0.99710 -0.98787 -0.97174 -0.95938 -0.94042 -0.92300 -0.84833 -0.80730 -0.77848 -0.74503 -0.72437 -0.72174 -0.69534 -0.68602 -0.67168 -0.65891 -0.63999 -0.63444 -0.62191 -0.60110 -0.59594 -0.55799 -0.55738 -0.53737 -0.53051 -0.51943 -0.49961 -0.48503 -0.48078 -0.46853 -0.46392 -0.45145 -0.44006 -0.43442 -0.42848 -0.42218 -0.41981 -0.41467 -0.40997 -0.40410 -0.40069 -0.39662 -0.39527 -0.39032 -0.38950 -0.38756 -0.38109 -0.37677 -0.36356 -0.35838 -0.35441 -0.34549 -0.33914 -0.33667 -0.33562 -0.32100 -0.32050 -0.31753 -0.31560 -0.30975 -0.30529 -0.30241 -0.29817 -0.29023 -0.27169 -0.25597 -0.24902 -0.24013 -0.22350 -0.21984 -0.21428 -0.21189 -0.19914 -0.19444 -0.10451 -0.09465 -0.05558 -0.05079 -0.01671 0.00247 0.03364 0.04151 0.04325 0.04962 0.05965 0.06726 0.06946 0.08239 0.08576 0.09343 0.09534 0.10044 0.10592 0.11047 0.11490 0.11808 0.12226 0.12891 0.13482 0.13812 0.14346 0.14832 0.15236 0.15296 0.15727 0.16023 0.16113 0.16340 0.16684 0.16960 0.17197 0.17775 0.18131 0.18702 0.19018 0.19106 0.19444 0.20134 0.20410 0.21117 0.21495 0.21826 0.22590 0.22791 0.23394 0.24453 0.24765 0.25144 0.25471 0.25880 0.26035 0.26375 0.26690 0.27129 0.28022 0.28407 0.28882 0.29185 0.29381 0.29674 0.30171 0.30544 0.31374 0.32174 0.32580 0.33438 0.34171 0.34363 0.34566 0.35513 0.35950 0.36686 0.37004 0.37487 0.38274 0.38781 0.39453 0.40040 0.40304 0.40442 0.40871 0.41846 0.42294 0.43337 0.44152 0.44282 0.44960 0.45422 0.46027 0.46473 0.47245 0.47649 0.48309 0.49472 0.49873 0.50502 0.51522 0.52977 0.53222 0.54689 0.55391 0.55664 0.57009 0.58024 0.58516 0.58725 0.59557 0.60318 0.61575 0.61642 0.63505 0.64158 0.64553 0.66212 0.66780 0.68069 0.70499 0.71301 0.71799 0.72987 0.74369 0.75226 0.78264 0.78993 0.79817 0.80476 0.80950 0.82038 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97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13232 0.85941 0.94122 0.90803 1.26383 1.06188 1.10480 0.41962 0.27308 0.30676 1.13232 0.85943 0.93740 0.92524 1.20229 1.10901 1.11551 0.35600 0.36934 0.30202 1.13233 0.85941 0.94100 0.91496 0.97874 1.09834 1.34860 0.19840 0.34347 0.48164 1.13254 0.85919 0.96693 0.89906 1.02702 1.28650 1.04733 0.23819 0.46846 0.41180 1.13234 0.85937 0.95258 0.90447 1.01249 1.19059 1.24178 0.21990 0.38662 0.49390 1.13252 0.85921 0.97220 0.85962 1.05896 1.09924 1.22071 0.27948 0.35615 0.43561 1.15920 0.83110 0.82701 0.71155 1.01999 1.05532 1.02780 0.23132 0.27899 0.23946 1.17430 0.81393 0.71932 0.73882 0.88217 0.90251 0.82197 0.16097 0.11036 0.04259 1.17433 0.81415 0.72725 0.62827 0.90296 0.88237 0.86259 0.17462 0.14875 0.09904 1.17423 0.81412 0.71850 0.70841 0.90669 0.88707 0.89182 0.21881 0.15696 0.17264 1.17446 0.81370 0.75819 0.44445 0.92330 0.89721 0.73331 -0.20345 -0.27729 0.20176 1.17439 0.81376 0.75212 0.41294 0.91871 0.80008 0.86385 -0.17504 0.09124 -0.16689 1.17428 0.81367 0.73670 0.54352 0.89228 0.84729 0.88129 -0.04970 0.26245 -0.02943 1.17433 0.81372 0.74844 0.47589 0.89126 0.91372 0.79211 -0.12605 -0.25024 0.20273 1.17441 0.81371 0.75905 0.40403 0.91301 0.83069 0.79378 0.05867 0.18824 -0.02486 1.17432 0.81394 0.74460 0.58948 0.91588 0.82946 0.89370 0.18998 0.25402 0.25940 1.17437 0.81386 0.75162 0.58750 0.91969 0.93706 0.75920 0.14156 0.23063 0.25022 1.17442 0.81385 0.75904 0.54802 0.93497 0.93141 0.73016 0.13251 0.03629 0.22662 1.17434 0.81384 0.75112 0.39172 0.86834 0.86452 0.82671 0.04303 0.19214 0.08081 1.17442 0.81384 0.76477 0.36010 0.77495 0.85336 0.91120 -0.04939 0.15876 -0.01995 1.17448 0.81380 0.78086 0.34869 0.86343 0.91389 0.74471 0.04535 0.02861 0.19677 1.17459 0.81421 0.79670 0.22397 0.84750 0.78869 0.83113 0.06924 0.10666 0.10934 1.17432 0.81403 0.74892 0.53586 0.90772 0.94616 0.78306 0.06518 0.14266 0.25034 1.17451 0.81377 0.78158 0.38581 0.86203 0.88844 0.76115 -0.03540 0.02706 0.19283 1.17420 0.81432 0.72698 0.71123 0.89463 0.93600 0.90477 0.18395 0.22700 0.19957 1.17438 0.81427 0.74876 0.69318 0.97347 0.71919 0.93335 0.19380 0.07989 0.18725 1.17439 0.81428 0.74696 0.69826 0.91717 0.81624 0.88900 0.18061 0.13317 0.15602 1.17437 0.81430 0.74729 0.69784 0.86901 0.77736 0.97989 0.15931 0.11044 0.19701 0.50974 0.20709 0.51121 0.25217 0.51345 0.25795 0.51495 0.25170 0.51126 0.25160 0.49227 0.16996 0.51134 0.21921 0.50934 0.24050 0.51747 0.27121 0.51010 0.24850 0.50415 0.24434 0.50378 0.24037 0.51121 0.28097 0.51336 0.24784 0.50756 0.22499 0.51335 0.28080 0.51225 0.26124 0.50978 0.23526 0.51373 0.25243 0.51254 0.26246 0.50905 0.23458 0.51365 0.25280 0.44298 0.17807 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 O O O O O O N 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 -0.270956 -0.308571 -0.296876 -0.337028 -0.394038 -0.273719 -0.381743 -0.366940 -0.414323 -0.649254 0.534347 0.514846 -0.072360 0.364079 0.089259 -0.664782 -0.565714 -0.287294 -0.006560 0.257941 0.089406 0.237963 -0.368248 0.148215 -0.772642 -0.517540 -0.526099 -0.526830 0.283179 0.236619 0.228596 0.233355 0.237137 0.337777 0.269456 0.250161 0.211319 0.241396 0.251511 0.255855 0.207827 0.238805 0.267444 0.205843 0.226511 0.254958 0.233839 0.225004 0.256368 0.233549 0.378951 0.00000 3.64698102e+00 1.39237662e+00 2.30958550e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.2697 3.5391 0.5870 9.9397 -179.6326 -171.2207 -153.7485 -2.1863 -8.3174 -6.1410 -11.4320 -3.0201 14.4521 -2.1863 -8.3174 -6.1410 238.3845 92.5045 -54.2578 60.2773 41.4163 -35.7636 19.8146 -6.0770 -5.5991 27.8747 -8827.9657 -3813.6736 -1883.9646 195.9393 191.7965 -93.5061 -146.4528 149.1352 -57.0940 -2189.5247 -1689.3365 -879.6684 18.4162 -21.2902 5.0962 0 -1318.4166496 5.77E-9 2.349E-5 -8.4994447,-2.2453518,10.7447965,-1.6254403,-6.1837671,-4.5657106 C01 [X(C21H23N1O6)] 3.646981 1.3923766 0.2309586 @ -0.000014511 0.000009877 -0.000032953 -0.000003824 -0.000013762 0.000028340 0.000021553 0.000024843 -0.000010281 0.000012374 -0.000009921 0.000007010 -0.000022824 0.000018167 -0.000001988 -0.000119205 -0.000075456 -0.000003961 -0.000040578 -0.000008842 -0.000030416 0.000009143 0.000010422 0.000018885 0.000002114 -0.000001770 0.000015187 -0.000018563 0.000003293 0.000021871 -0.000005280 -0.000028336 -0.000012311 0.000007314 -0.000005191 -0.000000370 0.000046926 -0.000001373 0.000002009 0.000004553 0.000026113 -0.000018787 -0.000048953 -0.000027155 0.000050266 -0.000007447 0.000001664 0.000000270 -0.000001495 0.000005115 -0.000001878 -0.000006905 -0.000003612 -0.000000436 0.000026704 0.000022895 -0.000043990 -0.000010660 -0.000003421 0.000005724 -0.000034921 -0.000027328 -0.000002161 0.000147679 0.000059635 0.000051198 0.000004434 -0.000013837 0.000000295 0.000009720 0.000032209 0.000005917 0.000035779 -0.000012943 0.000033708 0.000009274 -0.000026274 -0.000042369 -0.000009875 0.000015135 -0.000005138 0.000001497 -0.000030621 -0.000012969 0.000008392 -0.000000215 -0.000000433 0.000008394 -0.000000011 -0.000004281 0.000005704 0.000000219 -0.000003887 0.000004425 0.000003267 -0.000001695 0.000004761 -0.000001439 -0.000000737 0.000016917 -0.000002547 -0.000005807 0.000008140 0.000004031 0.000002318 0.000003829 -0.000005428 0.000004991 0.000001047 -0.000001340 0.000001419 0.000002555 -0.000002775 -0.000001747 -0.000016066 -0.000000351 -0.000012309 -0.000007504 0.000000619 -0.000014792 -0.000010226 0.000019092 -0.000002524 -0.000009341 0.000006165 0.000004257 -0.000006007 0.000013902 0.000006334 -0.000009569 0.000014495 0.000011776 -0.000005531 -0.000007226 -0.000004360 0.000008124 -0.000004041 0.000005799 0.000000742 -0.000001719 -0.000005313 -0.000000936 0.000020110 0.000005658 -0.000003932 0.000013399 -0.000006298 0.000001060 0.000008931 0.000000366 0.000001001 -0.000016665 0.000000592 362.2277999999997 AuxInfo=1/0/N:25,28,27,26,10,18,9,23,16,17,22,12,14,11,8,24,21,20,13,19,15,7,6,5,4,3,2,1/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,25.1/rA:51OOOO1OO1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s8;s10;s12;s11s13;s1s13;s12;s11;s14;s2s15;s3s16s19;s4s17;s6s7;s18;s5s21s23;s22;s1;s2;s3;s8;s9;s9;s10;s10;s7;s16;s17;s18;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000234105 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H23NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 362.2277999999997 0 1 AuxInfo=1/0/N:25,28,27,26,10,18,9,23,16,17,22,12,14,11,8,24,21,20,13,19,15,7,6,5,4,3,2,1/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,25.1/rA:51OOOO1OO1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s8;s10;s12;s11s13;s1s13;s12;s11;s14;s2s15;s3s16s19;s4s17;s6s7;s18;s5s21s23;s22;s1;s2;s3;s8;s9;s9;s10;s10;s7;s16;s17;s18;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5894.inp" -scrdir="/scratch/" chk=000234105-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 000234105 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 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000234 0.000047 0.100276 0.024224 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.093358e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2716.0024092655 326 764 326 102 102 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 51 51 51 1.00e+00 60 F C21H23NO6 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 0 362.2277999999997 AuxInfo=1/0/N:25,28,27,26,10,18,9,23,16,17,22,12,14,11,8,24,21,20,13,19,15,7,6,5,4,3,2,1/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,25.1/rA:51OOOO1OO1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s8;s10;s12;s11s13;s1s13;s12;s11;s14;s2s15;s3s16s19;s4s17;s6s7;s18;s5s21s23;s22;s1;s2;s3;s8;s9;s9;s10;s10;s7;s16;s17;s18;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2527456 0.1228265 0.1059422 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= 23005 NPrTT= 118027 LenC2= 19638 LenP2D= 60487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 1.60D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 312 313 313 313 313 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1317.96492134356 -1317.97277276561 -0.007851422047 -1317.84328937927 0.129483386340 -1317.92536006233 -0.082070683062 -1318.29205083608 -0.366690773752 -1318.34649889544 -0.054448059356 -1318.40385984723 -0.057360951786 -1318.41488202025 -0.011022173022 -1318.41596293789 -0.001080917645 -1318.41619115926 -0.000228221369 -1318.41623705170 -0.000045892443 -1318.41624294669 -0.000005894990 -1318.41660061877 -0.000357672077 -1318.41661460201 -0.000013983240 -1318.41660489130 0.000009710714 -1318.41661553570 -0.000010644401 -1318.41661608538 -0.000000549682 -1318.41661610465 -0.000000019271 -1318.41661610694 -0.000000002289 -1318.41661610715 -0.000000000213 -1318.41661610718 -0.000000000026 -1318.41661610714 0.000000000041 -1318.41661611 22 1.312177176436e+03 -8.510257910797e+03 3.163661708988e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341932 IEndB= 341932 NGot= 939524096 MDV= 939305407 LenX= 939305407 LenY= 939198690 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523256 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= 740000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 1.35D+03 2.15D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 7.40D+02 4.68D+00. 153 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 2.10D+00 1.06D-01. 153 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 2.19D-03 3.17D-03. 110 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 2.87D-07 4.52D-05. 13 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 2.72D-11 4.97D-07. 3 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 9.22D-15 4.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 738 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 395.819 -11.060 245.872 -5.039 17.473 205.026 844.504 -12.886 490.189 -37.560 65.066 365.349 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12487.300S 2017-12-18T23:04:05.000+01:00 -18.80322 -18.80004 -18.79931 -18.79789 -18.74560 -18.72626 -14.02365 -9.99877 -9.99001 -9.98502 -9.98327 -9.98095 -9.97848 -9.95954 -9.95409 -9.95148 -9.95060 -9.94748 -9.94322 -9.93681 -9.93574 -9.93465 -9.93059 -9.92309 -9.91931 -9.91405 -9.91213 -9.90148 -0.99710 -0.98787 -0.97174 -0.95938 -0.94042 -0.92300 -0.84833 -0.80730 -0.77848 -0.74503 -0.72437 -0.72174 -0.69533 -0.68602 -0.67168 -0.65891 -0.63999 -0.63444 -0.62191 -0.60110 -0.59594 -0.55799 -0.55738 -0.53737 -0.53051 -0.51943 -0.49961 -0.48503 -0.48078 -0.46853 -0.46392 -0.45145 -0.44006 -0.43442 -0.42848 -0.42217 -0.41981 -0.41467 -0.40997 -0.40409 -0.40069 -0.39662 -0.39528 -0.39032 -0.38950 -0.38756 -0.38109 -0.37677 -0.36356 -0.35838 -0.35441 -0.34549 -0.33914 -0.33667 -0.33562 -0.32100 -0.32050 -0.31753 -0.31560 -0.30975 -0.30529 -0.30241 -0.29817 -0.29023 -0.27168 -0.25597 -0.24902 -0.24013 -0.22350 -0.21984 -0.21429 -0.21189 -0.19914 -0.19444 -0.10451 -0.09466 -0.05558 -0.05078 -0.01671 0.00248 0.03365 0.04152 0.04326 0.04962 0.05966 0.06725 0.06947 0.08239 0.08577 0.09343 0.09535 0.10043 0.10592 0.11047 0.11490 0.11807 0.12226 0.12890 0.13483 0.13812 0.14347 0.14833 0.15238 0.15296 0.15727 0.16026 0.16114 0.16340 0.16683 0.16960 0.17197 0.17776 0.18131 0.18702 0.19018 0.19106 0.19445 0.20134 0.20410 0.21117 0.21495 0.21826 0.22589 0.22792 0.23394 0.24454 0.24768 0.25144 0.25470 0.25880 0.26037 0.26375 0.26692 0.27129 0.28022 0.28407 0.28883 0.29185 0.29381 0.29673 0.30170 0.30543 0.31374 0.32173 0.32580 0.33438 0.34170 0.34363 0.34567 0.35512 0.35951 0.36686 0.37005 0.37487 0.38274 0.38781 0.39454 0.40041 0.40304 0.40442 0.40872 0.41846 0.42294 0.43336 0.44153 0.44281 0.44962 0.45421 0.46027 0.46473 0.47245 0.47650 0.48311 0.49473 0.49874 0.50503 0.51523 0.52977 0.53222 0.54689 0.55392 0.55666 0.57011 0.58025 0.58517 0.58724 0.59558 0.60318 0.61577 0.61642 0.63506 0.64158 0.64553 0.66211 0.66780 0.68069 0.70499 0.71302 0.71799 0.72987 0.74368 0.75226 0.78265 0.78993 0.79817 0.80476 0.80950 0.82037 0.82672 0.83451 0.84904 0.86437 0.86928 0.88563 0.88925 0.89767 0.90371 0.91371 0.91997 0.93139 0.93974 0.94457 0.95403 0.95706 0.96853 0.98805 0.99533 1.00058 1.01046 1.01274 1.03037 1.04810 1.05218 1.05926 1.06790 1.07011 1.07718 1.08133 1.09761 1.10306 1.11210 1.12551 1.13481 1.13593 1.13929 1.14534 1.15987 1.16405 1.18121 1.18989 1.19582 1.21378 1.22659 1.24147 1.24830 1.25909 1.26419 1.28513 1.29729 1.36630 1.38868 1.44713 1.45286 1.54265 1.67648 1.69468 1.71075 1.73916 1.74743 1.78542 22.26298 22.40491 22.43018 22.50098 22.51508 22.52109 22.53200 22.54540 22.57831 22.58962 22.60752 22.61278 22.62629 22.64938 22.68181 22.68592 22.69290 22.71827 22.75035 22.75141 22.80815 31.49610 41.51821 41.52844 41.54484 41.55160 41.56709 41.56777 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 O O O O O O N 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 -0.270985 -0.308567 -0.296893 -0.337019 -0.394056 -0.273729 -0.381765 -0.366755 -0.414321 -0.649273 0.534302 0.515030 -0.072727 0.364045 0.089447 -0.664657 -0.565627 -0.287393 -0.006556 0.257920 0.089377 0.237961 -0.368207 0.148262 -0.772648 -0.517521 -0.526097 -0.526839 0.283119 0.236601 0.228593 0.233357 0.237149 0.337780 0.269423 0.250155 0.211324 0.241380 0.251505 0.255847 0.207831 0.238787 0.267449 0.205834 0.226526 0.254952 0.233822 0.225012 0.256351 0.233551 0.378944 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 O O O O O O N C C C C C C C C C C C C C C C C C C C C C -0.270985 -0.308567 -0.296893 -0.337019 -0.015112 -0.273729 -0.043985 -0.083635 0.050873 -0.178767 0.534302 0.515030 -0.072727 0.364045 0.089447 -0.395234 -0.315472 -0.076069 -0.006556 0.257920 0.089377 0.237961 -0.126826 0.148262 -0.057466 0.194549 0.189203 0.188074 0.00000 -3.62226068e+00 -1.41755792e+00 4.03513775e-01 3.95818622e+02 -1.10600511e+01 2.45872043e+02 -5.03865548e+00 1.74728197e+01 2.05026122e+02 -9.5299 -6.9600 -0.0007 -0.0001 0.0005 4.9818 21.6952 26.0711 38.2491 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3801 25.9742 38.0763 47.7363 51.2816 61.9137 64.7250 70.4887 78.7763 97.0421 102.9058 113.1415 141.2970 148.8306 160.0467 167.6992 170.0464 180.9217 184.2243 208.2639 228.9941 237.7434 254.9050 263.3010 280.6024 298.9236 307.3034 330.8255 339.3559 356.7674 376.7910 381.8377 390.7123 405.1034 433.3408 459.4561 473.3860 486.3677 493.8992 529.8546 542.9860 567.3781 575.1934 586.5193 610.0583 613.2694 630.6354 665.6922 696.4177 714.2623 720.1779 727.5635 742.5815 776.3192 783.8683 792.7267 837.3277 847.2866 865.0605 869.0914 877.0512 881.3768 908.5243 916.0601 942.2678 954.1789 973.0644 976.9641 996.2221 1010.6858 1041.3549 1043.5692 1061.3677 1072.4264 1097.0833 1107.8054 1110.2531 1111.9799 1113.8385 1130.6512 1149.9021 1153.7467 1157.2622 1173.3187 1201.1208 1225.7354 1229.7592 1248.7749 1255.1690 1259.9976 1276.0449 1297.3407 1310.3123 1325.6851 1334.2441 1338.0127 1346.2234 1362.5762 1378.6144 1386.0121 1409.6965 1416.8547 1430.9090 1435.2120 1440.3734 1448.0333 1448.6550 1453.0923 1454.7660 1459.5288 1461.4781 1465.3524 1472.7441 1473.8853 1476.2909 1480.5598 1485.0116 1487.6800 1545.0316 1548.0928 1587.1255 1595.7317 1619.6871 1630.4072 2973.1750 2973.7489 2978.5726 2980.7428 2987.8079 2994.0595 2994.3887 3038.4520 3048.0280 3061.9770 3073.0300 3078.5155 3085.4611 3096.4090 3100.2121 3116.4953 3117.9341 3123.1718 3127.2254 3133.9414 3140.4143 3156.5888 3560.4953 5.5852 4.4944 5.3400 5.2396 3.7665 2.9063 1.2968 3.9240 3.6934 2.6736 2.1518 2.3382 1.7862 1.4721 2.7936 4.2234 2.9259 1.1609 2.9991 4.5486 5.0213 5.4878 3.6291 5.0200 5.2056 4.0699 6.5636 3.4822 4.5790 5.1293 5.9816 4.5304 4.2677 4.1016 4.0432 6.5505 5.2967 4.9255 3.3502 3.6016 5.9393 2.4907 4.8467 2.7848 3.1618 2.5298 4.2630 4.6934 6.2396 4.9699 4.1320 5.8736 5.0863 5.6560 5.1503 4.1991 2.5781 1.3426 1.2656 4.9702 2.1907 2.0087 4.6180 1.6182 8.1148 3.7903 2.0907 1.4441 4.0517 1.9520 1.6721 3.4011 3.6146 2.8616 3.5838 1.3387 1.8731 1.4391 1.3443 2.9386 1.3660 1.4310 1.4490 1.3705 1.9073 1.4465 2.5248 1.6805 1.9350 2.3878 1.6835 1.7825 3.0638 1.5325 1.6206 5.7470 1.5167 1.6586 2.4615 1.2289 3.0326 1.3644 1.3290 1.6645 1.3898 1.5561 1.0498 1.2008 1.2098 1.1098 1.1485 1.2358 1.5185 1.0560 1.1274 4.0451 1.0693 1.0672 4.7220 5.9870 5.8964 6.4798 6.0670 7.0126 1.0321 1.0342 1.0311 1.0609 1.0601 1.0617 1.0376 1.0858 1.0981 1.1027 1.1048 1.1038 1.0956 1.1003 1.0982 1.0874 1.0859 1.1028 1.1033 1.1052 1.0917 1.0920 1.0772 0.0015 0.0018 0.0046 0.0070 0.0058 0.0066 0.0032 0.0115 0.0135 0.0148 0.0134 0.0176 0.0210 0.0192 0.0422 0.0700 0.0498 0.0224 0.0600 0.1162 0.1551 0.1828 0.1389 0.2050 0.2415 0.2143 0.3652 0.2245 0.3107 0.3847 0.5003 0.3892 0.3838 0.3966 0.4473 0.8147 0.6993 0.6865 0.4815 0.5957 1.0317 0.4724 0.9448 0.5644 0.6933 0.5606 0.9989 1.2254 1.7830 1.4939 1.2627 1.8319 1.6525 2.0084 1.8645 1.5547 1.0650 0.5679 0.5580 2.2118 0.9928 0.9194 2.2459 0.8001 4.2450 2.0332 1.1663 0.8121 2.3692 1.1748 1.0683 2.1823 2.3991 1.9391 2.5414 0.9679 1.3604 1.0484 0.9826 2.2133 1.0642 1.1223 1.1434 1.1116 1.6212 1.2805 2.2497 1.5440 1.7961 2.2335 1.6150 1.7676 3.0993 1.5868 1.6998 6.0620 1.6195 1.8143 2.7564 1.3909 3.5508 1.6138 1.6032 2.0201 1.6989 1.9224 1.2980 1.4939 1.5085 1.3929 1.4453 1.5635 1.9406 1.3516 1.4476 5.2243 1.3893 1.3916 6.6413 8.4538 8.7510 9.7214 9.3775 10.9831 5.3752 5.3883 5.3899 5.5535 5.5759 5.6078 5.4812 5.9061 6.0107 6.0914 6.1470 6.1634 6.1453 6.2153 6.2186 6.2223 6.2199 6.3377 6.3573 6.3952 6.3436 6.4110 8.0460 2.2232 0.8862 0.3300 0.2391 6.7453 2.9661 1.8377 1.5850 0.8931 6.1009 6.2545 1.7872 0.7109 0.3804 2.5157 0.8762 9.2269 0.2541 1.2709 1.3062 16.2992 6.1501 1.6569 5.2249 3.3118 10.0207 1.7887 2.0010 15.7918 0.7294 8.2831 1.3952 3.3356 1.6567 3.9330 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