Gaussian 09 GINC-KIMIK2021 CBGUSER 000050719 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.2047999999998 0 1 AuxInfo=1/0/N:15,9,12,13,10,8,7,6,18,19,20,21,11,14,5,17,22,16,4,3,2,1/E:(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,16.3,17.3,18.3,21.1/rA:52OO1NNCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s5;s8;s3;s3;s10;s1s11;s13;s1s2;s16;s17;s17;s18;s19;s4s20s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s18;s19;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17604.inp" -scrdir="/scratch/" chk=000050719.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000050719 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 21 14 16 16 5 11 12 22 51 52 6 9 23 7 24 25 8 26 27 10 28 29 30 31 32 13 33 34 14 35 36 37 38 39 15 40 41 42 43 44 45 46 17 18 19 20 47 21 48 22 49 22 50 1.4216 1.3617 1.2213 1.4633 1.4621 1.4621 1.4104 1.0114 1.0113 1.5379 1.5284 1.098 1.5341 1.0977 1.0959 1.5311 1.0958 1.0966 1.5314 1.0972 1.0972 1.0955 1.0962 1.0941 1.5291 1.0972 1.0972 1.5204 1.0964 1.0985 1.0952 1.0948 1.0964 1.5212 1.0961 1.096 1.0971 1.0955 1.0946 1.0945 1.0946 1.4848 1.3948 1.3949 1.3949 1.0868 1.3948 1.0863 1.3949 1.0871 1.3948 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 5 5 11 22 22 51 3 3 3 6 6 9 5 5 5 7 7 24 6 6 6 8 8 26 7 7 7 10 10 28 5 5 5 30 30 31 8 8 8 13 13 33 3 3 3 14 14 35 3 3 3 37 37 38 10 10 10 15 15 40 1 1 1 11 11 42 13 13 13 44 44 45 1 1 2 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 4 4 20 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 11 12 12 51 52 52 6 9 23 9 23 23 7 24 25 24 25 25 8 26 27 26 27 27 10 28 29 28 29 29 30 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 37 38 39 38 39 39 15 40 41 40 41 41 11 42 43 42 43 43 44 45 46 45 46 46 2 17 17 18 19 19 20 47 47 21 48 48 22 49 49 22 50 50 20 21 21 116.0547 110.432 110.4192 110.4913 120.0358 120.0386 119.9249 110.9174 109.5785 109.1844 110.5837 109.9087 106.5624 113.0605 111.2668 111.412 108.3905 105.7123 106.6395 111.1267 110.0551 109.5917 109.2748 109.436 107.2731 113.4196 109.2915 109.2661 109.0486 108.8435 106.7555 110.425 110.8047 113.4967 106.8781 107.0733 107.8708 113.4465 108.8129 109.1526 109.3097 109.1743 106.7259 110.6735 112.7127 113.1433 105.3077 109.1178 105.458 110.8206 114.0093 110.5837 107.5658 105.4655 107.9818 111.3452 109.7863 109.7903 109.1292 109.4305 107.2667 108.7451 109.238 108.5858 110.1479 111.1521 108.9357 111.024 110.232 110.9885 108.0747 108.3247 108.0913 125.9759 110.7657 123.2584 120.0088 119.9916 119.9996 120.0059 121.1338 118.8603 119.9974 122.4604 117.5422 119.989 119.3198 120.6912 119.9989 119.335 120.6661 119.9973 119.9935 120.0091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 14 14 11 11 11 12 12 12 5 5 5 12 12 12 5 5 5 11 11 11 51 51 52 52 3 3 3 9 9 9 23 23 23 3 3 3 6 6 6 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 33 33 33 34 34 34 3 3 3 35 35 35 36 36 36 10 10 10 40 40 40 41 41 41 1 1 2 2 16 16 19 19 16 16 18 18 17 17 47 47 17 17 48 48 18 18 49 49 19 19 50 50 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 14 14 14 16 16 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 22 22 22 22 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 11 42 43 2 17 6 9 23 6 9 23 14 35 36 14 35 36 37 38 39 37 38 39 20 21 20 21 7 24 25 7 24 25 7 24 25 30 31 32 30 31 32 30 31 32 8 26 27 8 26 27 8 26 27 10 28 29 10 28 29 10 28 29 13 33 34 13 33 34 13 33 34 15 40 41 15 40 41 15 40 41 1 42 43 1 42 43 1 42 43 44 45 46 44 45 46 44 45 46 18 19 18 19 20 47 20 47 21 48 21 48 22 49 22 49 22 50 22 50 4 21 4 21 4 20 4 20 -179.9986 -59.7547 58.928 0.0047 -179.9374 -44.8766 77.4954 -166.1395 77.6235 -160.0045 -43.6395 -155.7741 -38.1391 81.4078 81.7681 -160.5969 -41.05 172.9422 -65.534 56.3553 -64.5924 56.9313 178.8206 -179.8793 0.1799 -0.1815 179.8777 -157.223 80.5248 -38.3358 80.9912 -41.261 -160.1215 -36.3872 -158.6394 82.5 171.0982 52.8743 -68.669 -66.331 175.445 53.9018 53.087 -65.137 173.3198 178.9985 -59.8175 57.922 -57.1551 64.029 -178.2316 56.8617 178.0458 -64.2148 -178.9421 59.1576 -57.3236 59.4172 -62.4831 -178.9644 -57.7742 -179.6745 63.8442 178.9839 -59.11 57.0048 -58.9805 62.9256 179.0404 57.1294 179.0356 -64.8496 177.0301 56.0663 -61.6242 55.4011 -65.5627 176.7469 -61.003 178.0332 60.3428 179.2617 59.5829 -61.2534 57.1787 -62.5002 176.6636 -55.6106 -175.2895 63.8742 -60.4116 179.8596 60.133 60.9363 -58.7925 -178.5192 178.0331 58.3043 -61.4224 179.9425 -0.0799 -0.0014 179.9761 179.9814 -0.013 0.0038 -179.9906 -179.9863 0.0042 -0.0087 179.9818 0.0005 -179.9866 179.9951 0.0079 0.0092 179.9834 -179.9817 -0.0076 -179.9408 0.0 0.0461 179.987 179.9359 -0.0049 -0.0379 -179.9787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 283 312 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 52 52 52 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= 18528 NPrTT= 92358 LenC2= 13940 LenP2D= 42114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.52D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00103 0.00255 0.00339 0.00353 0.00367 0.00382 0.00485 0.00541 0.00863 0.00893 0.00980 0.01215 0.01554 0.01554 0.01781 0.01916 0.01971 0.02153 0.02157 0.02157 0.02157 0.02157 0.02159 0.02159 0.02203 0.03372 0.03443 0.03462 0.03468 0.03542 0.04216 0.04622 0.04724 0.04796 0.04800 0.04814 0.04864 0.05157 0.05421 0.05514 0.05531 0.05605 0.05623 0.05650 0.05664 0.06114 0.06235 0.06978 0.07494 0.08409 0.08441 0.08455 0.08474 0.08485 0.09109 0.11168 0.12228 0.12276 0.12291 0.12301 0.12338 0.12599 0.13468 0.15238 0.15841 0.15926 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16004 0.16005 0.16029 0.16047 0.16108 0.16444 0.17072 0.18827 0.19715 0.20159 0.21497 0.21674 0.21796 0.21887 0.21955 0.22023 0.22085 0.22510 0.23020 0.23948 0.24614 0.25002 0.25097 0.25226 0.26957 0.29051 0.29267 0.29336 0.29483 0.29646 0.30123 0.30308 0.30989 0.32669 0.33838 0.33931 0.33988 0.33994 0.33995 0.34000 0.34005 0.34061 0.34082 0.34092 0.34115 0.34123 0.34147 0.34150 0.34165 0.34183 0.34195 0.34229 0.34281 0.34283 0.34296 0.34421 0.34679 0.35009 0.35155 0.35180 0.35200 0.35312 0.36349 0.37401 0.38131 0.41211 0.42224 0.42961 0.43880 0.45575 0.45748 0.45801 0.46490 0.46508 0.47983 0.51382 0.90148 RFO step: Lambda=-2.40884939D-08. 1 2 3 0.00197952 0.00000273 0.00000000 0.00000069 0.00000019 0.00000019 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 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 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 2.81305 2.65642 2.38083 2.82690 2.79784 2.78831 2.62833 1.91998 1.92008 2.94997 2.91888 2.09927 2.92197 2.09746 2.09776 2.92181 2.09486 2.09960 2.92042 2.09831 2.09825 2.08700 2.08561 2.09077 2.92140 2.09828 2.09831 2.90109 2.08523 2.10820 2.08770 2.11458 2.08797 2.91777 2.09637 2.09629 2.08605 2.08735 2.09105 2.08942 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2.81312 2.65640 2.38072 2.82685 2.79775 2.78825 2.62838 1.91997 1.92007 2.94999 2.91885 2.09926 2.92200 2.09746 2.09779 2.92187 2.09488 2.09960 2.92042 2.09831 2.09826 2.08702 2.08561 2.09078 2.92141 2.09829 2.09832 2.90113 2.08527 2.10819 2.08774 2.11460 2.08799 2.91780 2.09637 2.09629 2.08605 2.08737 2.09106 2.08944 2.09103 2.79601 2.68678 2.68654 2.64856 2.06979 2.65138 2.06685 2.69981 2.07263 2.69955 2.07290 2.01955 2.02956 1.99048 1.97324 2.11056 2.10947 2.06316 1.98807 1.93156 1.83203 1.96134 1.87165 1.86945 1.99479 1.90926 1.89680 1.90584 1.89190 1.86048 1.97086 1.92105 1.90730 1.90063 1.90400 1.85643 1.97918 1.90681 1.90604 1.90659 1.90762 1.85339 1.93443 1.91639 1.95364 1.89333 1.87428 1.89001 1.97725 1.90871 1.90835 1.90559 1.90619 1.85367 1.92076 1.91522 1.96535 1.89176 1.90289 1.86581 1.92127 1.99150 1.91280 1.87356 1.87561 1.88517 1.97217 1.90464 1.90474 1.91226 1.91221 1.85407 1.85693 1.91004 1.90161 1.94115 1.96570 1.88764 1.93702 1.94750 1.93652 1.88109 1.87753 1.88136 2.13119 1.96023 2.19176 2.06773 2.14337 2.07208 2.11196 2.06413 2.10710 2.10776 2.07627 2.09915 2.09954 2.09605 2.08759 2.10261 2.09451 2.08606 2.10504 2.10573 2.07241 3.04231 -1.14196 0.91874 -0.00816 3.13403 -1.04665 1.18314 -3.08875 1.29775 -2.75565 -0.74435 -2.46630 -0.38603 1.68994 1.46484 -2.73807 -0.66210 2.94701 -1.22863 0.88769 -0.96595 1.14159 -3.02527 3.14075 -0.00055 0.00010 -3.14120 -2.92093 1.21943 -0.80549 1.14788 -0.99495 -3.01987 -0.90193 -3.04475 1.21352 2.95751 0.86602 -1.23364 -1.08136 3.11034 1.01068 0.96975 -1.12173 3.06179 3.03831 -1.11682 0.91581 -1.10020 1.02785 3.06049 0.92016 3.04821 -1.20234 3.13419 1.00309 -1.01714 0.99469 -1.13641 3.12655 -1.02463 3.12745 1.10722 3.13899 -1.01432 1.00860 -1.01298 1.11690 3.13982 1.00801 3.13789 -1.12237 3.14118 1.00915 -1.00997 1.00957 -1.12246 -3.14158 -1.01041 3.14075 1.12162 -3.08505 1.11944 -1.00281 1.10359 -0.97509 -3.09735 -0.92142 -3.00011 1.16082 -1.04512 3.13973 1.04139 1.08263 -1.01570 -3.11404 3.11021 1.01188 -1.08645 -3.14058 0.00079 0.00164 -3.14018 3.14131 -0.00008 -0.00006 -3.14145 -3.14145 0.00005 -0.00008 3.14142 0.00000 -3.14117 3.14138 0.00021 0.00029 3.14156 -3.14121 0.00007 -3.14110 0.00020 0.00007 3.14138 3.14096 -0.00034 -0.00032 3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.006938 0.001978 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.705125e-08 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 21 14 16 16 5 11 12 22 51 52 6 9 23 7 24 25 8 26 27 10 28 29 30 31 32 13 33 34 14 35 36 37 38 39 15 40 41 42 43 44 45 46 17 18 19 20 47 21 48 22 49 22 50 1.4886 1.4057 1.2599 1.4959 1.4806 1.4755 1.3909 1.016 1.0161 1.5611 1.5446 1.1109 1.5462 1.1099 1.1101 1.5462 1.1086 1.1111 1.5454 1.1104 1.1103 1.1044 1.1037 1.1064 1.5459 1.1104 1.1104 1.5352 1.1035 1.1156 1.1048 1.119 1.1049 1.544 1.1094 1.1093 1.1039 1.1046 1.1065 1.1057 1.1065 1.4795 1.4218 1.4217 1.4015 1.0953 1.403 1.0937 1.4287 1.0968 1.4285 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 5 5 11 22 22 51 3 3 3 6 6 9 5 5 5 7 7 24 6 6 6 8 8 26 7 7 7 10 10 28 5 5 5 30 30 31 8 8 8 13 13 33 3 3 3 14 14 35 3 3 3 37 37 38 10 10 10 15 15 40 1 1 1 11 11 42 13 13 13 44 44 45 1 1 2 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 4 4 20 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 11 12 12 51 52 52 6 9 23 9 23 23 7 24 25 24 25 25 8 26 27 26 27 27 10 28 29 28 29 29 30 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 37 38 39 38 39 39 15 40 41 40 41 41 11 42 43 42 43 43 44 45 46 45 46 46 2 17 17 18 19 19 20 47 47 21 48 48 22 49 49 22 50 50 20 21 21 115.7132 116.2721 114.04 113.0535 120.9287 120.8663 118.205 113.9075 110.6712 104.9681 112.3753 107.2449 107.105 114.2944 109.3881 108.6806 109.1979 108.3981 106.5971 112.9237 110.0665 109.28 108.897 109.0928 106.3649 113.4016 109.2503 109.2093 109.2376 109.2989 106.1903 110.8301 109.7963 111.9423 108.4792 107.3841 108.296 113.2858 109.361 109.3418 109.1821 109.2186 106.207 110.0555 109.7196 112.6086 108.3846 109.0318 106.9112 110.0824 114.1044 109.5896 107.348 107.4678 108.0128 112.9991 109.1259 109.1333 109.5651 109.562 106.2286 106.3936 109.4323 108.953 111.2151 112.638 108.1532 110.9832 111.5842 110.9538 107.7789 107.5738 107.7942 122.1045 112.3164 125.5791 118.4741 122.8062 118.7197 121.0071 118.2602 120.7327 120.767 118.9569 120.276 120.2953 120.0983 119.6065 120.4712 120.0097 119.5192 120.6105 120.6497 118.7398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 14 14 11 11 11 12 12 12 5 5 5 12 12 12 5 5 5 11 11 11 51 51 52 52 3 3 3 9 9 9 23 23 23 3 3 3 6 6 6 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 33 33 33 34 34 34 3 3 3 35 35 35 36 36 36 10 10 10 40 40 40 41 41 41 1 1 2 2 16 16 19 19 16 16 18 18 17 17 47 47 17 17 48 48 18 18 49 49 19 19 50 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 14 14 14 16 16 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 22 22 22 22 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 11 42 43 2 17 6 9 23 6 9 23 14 35 36 14 35 36 37 38 39 37 38 39 20 21 20 21 7 24 25 7 24 25 7 24 25 30 31 32 30 31 32 30 31 32 8 26 27 8 26 27 8 26 27 10 28 29 10 28 29 10 28 29 13 33 34 13 33 34 13 33 34 15 40 41 15 40 41 15 40 41 1 42 43 1 42 43 1 42 43 44 45 46 44 45 46 44 45 46 18 19 18 19 20 47 20 47 21 48 21 48 22 49 22 49 22 50 22 50 4 21 4 21 4 20 4 174.2296 -65.52 52.5447 -0.4377 179.5926 -59.9583 67.798 -176.9707 74.3378 -157.906 -42.6747 -141.3859 -22.2078 96.7391 83.8808 -156.9411 -37.9942 168.8194 -70.4248 50.8275 -55.4081 65.3477 -173.4 179.9504 -0.0331 0.0065 -179.977 -167.4418 69.7841 -46.2328 65.6838 -57.0903 -173.1073 -51.7568 -174.5309 69.4521 169.355 49.5285 -70.7834 -62.0557 178.1178 57.8059 55.468 -64.3585 175.3296 174.1129 -63.9597 52.4997 -63.0098 58.9176 175.377 52.7481 174.6755 -68.8651 179.5629 57.4618 -58.2872 56.9799 -65.1212 179.1298 -58.7183 179.1806 63.4316 179.846 -58.1229 57.782 -58.0459 63.9852 179.8901 57.7459 179.777 -64.3181 179.9603 57.8029 -57.881 57.8294 -64.328 -180.0119 -57.907 179.9357 64.2517 -176.7725 64.1361 -57.4643 63.2374 -55.854 -177.4544 -52.7967 -171.888 66.5115 -59.885 179.8884 59.6625 62.026 -58.2006 -178.4265 178.1968 57.9702 -62.2557 -179.8786 0.112 0.1529 -179.8565 179.9845 -0.0021 -0.0065 -179.993 -179.9979 -0.0015 -0.0073 179.989 0.0051 -179.9714 179.9913 0.0148 0.0224 180.003 -179.9739 0.0067 -179.9742 0.0096 0.0024 179.9862 179.9605 -0.0233 -0.0202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.2047999999998 AuxInfo=1/0/N:15,9,12,13,10,8,7,6,18,19,20,21,11,14,5,17,22,16,4,3,2,1/E:(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,16.3,17.3,18.3,21.1/rA:52OO1NNCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s5;s8;s3;s3;s10;s1s11;s13;s1s2;s16;s17;s17;s18;s19;s4s20s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s18;s19;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3712749 0.0789014 0.0673988 -9.95169 -9.93370 -9.91633 -9.90971 -9.90172 -9.90070 -9.89984 -9.89880 -9.89726 -9.89662 -9.88174 -9.88103 -9.87988 -9.87927 -9.87866 -9.87262 -9.87028 -1.01798 -0.93610 -0.85298 -0.84419 -0.77422 -0.73390 -0.71329 -0.70010 -0.68060 -0.67664 -0.66798 -0.63074 -0.61420 -0.58367 -0.56911 -0.56193 -0.54863 -0.52373 -0.51376 -0.50577 -0.49737 -0.48285 -0.47511 -0.45264 -0.44723 -0.43129 -0.42344 -0.41425 -0.40713 -0.39875 -0.39682 -0.39203 -0.38077 -0.37953 -0.37306 -0.37121 -0.36775 -0.35464 -0.34926 -0.34457 -0.34406 -0.33496 -0.32976 -0.32289 -0.31696 -0.30981 -0.30769 -0.30441 -0.30150 -0.29046 -0.28650 -0.28411 -0.27844 -0.27451 -0.27249 -0.26964 -0.26358 -0.24494 -0.22631 -0.21385 -0.18051 -0.16110 -0.05363 -0.03287 0.03336 0.05626 0.07749 0.08091 0.08613 0.09351 0.09905 0.10106 0.10349 0.10526 0.10597 0.11361 0.11755 0.12524 0.12920 0.13722 0.14035 0.14804 0.15020 0.15585 0.15672 0.16023 0.16418 0.16779 0.17277 0.17997 0.18121 0.18305 0.18542 0.18963 0.19319 0.19607 0.19959 0.20536 0.20682 0.21281 0.21695 0.22258 0.22607 0.22766 0.22861 0.23325 0.23870 0.24991 0.25153 0.25494 0.25915 0.26365 0.26943 0.27516 0.28020 0.28378 0.28523 0.29457 0.29767 0.30317 0.30494 0.30859 0.31035 0.31610 0.32119 0.32983 0.33208 0.33663 0.34095 0.35133 0.35445 0.35913 0.36188 0.36603 0.37294 0.37652 0.37913 0.39156 0.39194 0.39815 0.40181 0.41425 0.42060 0.43535 0.43722 0.44243 0.44467 0.44803 0.45269 0.45716 0.46604 0.47059 0.47850 0.48936 0.49622 0.49990 0.51135 0.51354 0.51566 0.52471 0.53382 0.54379 0.55186 0.55853 0.57342 0.58536 0.59027 0.63091 0.64517 0.65896 0.67038 0.67178 0.69304 0.72164 0.73477 0.74704 0.75314 0.79247 0.81390 0.82427 0.84500 0.85568 0.86366 0.87677 0.89084 0.90447 0.90715 0.91809 0.92121 0.93251 0.95825 0.96277 0.97326 0.97860 0.98064 0.98661 1.00008 1.01255 1.01675 1.02882 1.04980 1.05332 1.06578 1.06954 1.07436 1.08912 1.09351 1.09542 1.11866 1.12440 1.13439 1.14891 1.15030 1.15957 1.17096 1.19042 1.19984 1.20678 1.21454 1.22166 1.22411 1.26811 1.27060 1.29035 1.29632 1.34234 1.37056 1.38665 1.41254 1.42554 1.47076 1.48540 1.52370 1.55368 1.69478 1.82039 22.28769 22.48884 22.50238 22.54147 22.56953 22.58499 22.59125 22.59211 22.61317 22.64334 22.65962 22.67273 22.68479 22.68961 22.70443 22.71766 22.73128 22.81147 31.49007 31.56234 41.54480 41.57821 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 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0.30099 0.03182 0.00152 0.36953 -0.03363 0.03323 -0.02071 -0.01271 -0.05648 0.01210 -0.00651 -0.10360 -0.09162 0.00520 -0.34326 -0.09664 0.00906 -0.16292 0.00127 0.03925 -0.44891 -0.15351 0.01125 0.03072 -0.42932 -0.02241 -0.03862 -1.94981 0.25107 1.52226 -0.50844 -0.07321 0.11075 0.15847 -0.60277 -0.30990 -1.06305 0.50685 0.23227 -0.09757 -0.40919 -0.20270 0.00551 0.14744 -0.44616 0.34347 -0.08690 -0.11367 -0.59775 -0.18259 -0.43892 -0.04269 -0.32189 0.43153 0.03192 -0.01450 -0.04248 0.00725 0.03025 0.04127 0.04638 -0.26932 -0.16310 -0.02891 -0.12966 0.06077 0.03457 0.08300 0.00090 0.02698 0.00338 -0.10857 0.03456 -0.00637 0.24369 0.04022 0.02170 -0.08473 0.48682 0.25503 0.12682 -0.17145 -0.02238 -0.04225 0.01669 0.04652 -0.00995 0.00817 -0.03861 0.00000 0.00227 0.00562 -0.01352 -0.02230 0.00106 0.00114 0.01272 -0.00170 -0.01221 0.01230 -0.00163 -0.00162 0.00916 0.01410 -0.02416 -0.00178 0.00084 -0.00300 0.00000 -0.00001 0.00023 0.00000 -0.00009 0.00001 -0.00003 -0.00001 0.00001 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-0.05605 0.03142 0.02428 0.01017 -0.00356 -0.03562 0.02745 0.00599 -0.04304 0.02320 0.04175 0.00322 -0.07664 0.00687 -0.05208 0.02373 -0.04153 -0.07136 0.01498 -0.06129 -0.00795 -0.01374 0.01033 -0.01371 -0.02575 0.01999 -0.06402 0.03412 -0.04139 -0.04295 -0.00324 -0.05648 0.01381 -0.03147 -0.02379 0.00485 0.00237 0.00827 0.00642 0.03601 -0.00453 -0.01824 -0.17025 0.10222 0.02758 0.04364 0.02020 -0.00673 0.00147 0.04492 -0.01770 0.00470 0.01443 0.00918 -0.01946 -0.02754 -0.00181 -0.02730 -0.04580 0.00255 -0.00858 0.02746 -0.01326 -0.12077 0.10994 -0.02287 -0.08253 -0.13727 0.00987 -0.01264 0.03513 0.01852 0.05700 -0.20942 0.04007 0.25938 -0.11713 -0.00146 0.02454 -0.03739 0.26171 0.19353 0.51635 -0.16294 -0.08099 0.21448 0.20221 -0.24837 -0.18580 -0.24775 0.20002 -0.27216 0.01521 0.08686 0.02346 -0.12139 0.26695 0.12549 0.14146 -0.21211 0.02176 0.00079 0.19589 0.05128 -0.01459 -0.06059 -0.34720 0.50142 0.30838 0.02805 0.16041 -0.05073 -0.07199 -0.33695 0.08855 -0.02213 -0.00775 0.11781 -0.02031 0.03753 -0.25001 0.08060 -0.04965 0.06712 -0.51641 -0.27682 -0.10068 0.18991 0.01712 0.01675 -0.02929 0.00773 0.00323 -0.00002 0.00088 0.00002 0.00001 -0.00295 0.00039 0.00038 0.00007 -0.00001 -0.00121 0.00020 0.00234 -0.00295 0.00088 0.00137 -0.01221 -0.00401 -0.01318 0.00036 0.00015 -0.00080 0.00002 -0.00018 0.00047 -0.00002 0.00069 -0.00064 -0.00007 -0.00001 0.00017 -0.00001 0.00071 0.00034 -0.00008 0.00018 -0.00025 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00055 0.00773 0.00055 0.01255 -0.01255 0.00019 -0.00148 -0.00399 -0.01001 -0.00765 -0.01014 0.00127 0.01093 -0.01191 0.01393 0.03360 0.01247 0.00063 0.00087 -0.00130 -0.00100 -0.02254 0.12231 0.02056 0.00067 0.00040 -0.01307 -0.00137 -0.03885 -0.07933 -0.04787 0.01327 0.00273 -0.00381 -0.00878 0.03731 0.00899 -0.01092 0.02968 -0.00328 -0.01713 -0.00812 0.02177 -0.02861 0.00975 0.00462 0.05797 0.02215 -0.00856 -0.00413 0.00850 -0.01416 -0.00433 -0.00320 -0.00181 0.00076 -0.00110 -0.00007 -0.00020 0.01274 0.00016 0.00073 -0.00050 0.00100 -0.00130 -1.04471 0.09456 -0.03219 0.05807 -0.07478 -0.00778 0.02959 0.15805 -1.48252 0.64239 0.00306 0.18105 0.07068 0.01034 0.02644 -0.08764 0.03661 -0.14718 -0.08070 0.00015 -0.56823 0.06763 0.05644 -0.33878 0.26159 -0.04777 -0.03647 -0.01743 -0.01555 0.00678 -0.06615 -0.02569 0.20051 -0.07643 -0.03305 -0.12435 -0.04427 0.13974 -0.16654 -0.82532 0.27610 -0.00529 0.01296 -0.03370 -0.20270 0.19794 -0.04883 -0.38089 0.21250 0.23935 0.01785 -0.46892 0.07615 -0.27331 0.04259 -0.21260 -0.08038 -0.00940 -0.03833 0.02386 -0.02827 0.03152 -0.03597 0.03568 -0.19785 -0.22324 0.10298 -0.11831 0.08312 0.03071 -0.26257 0.13848 -0.14554 -0.11083 -0.01738 -0.03585 -0.03896 -0.01645 -0.06855 -0.13442 0.06894 -0.45096 0.60127 0.19218 -0.01396 -0.21716 0.06022 0.01775 -0.04050 0.07528 -0.00049 -0.06050 -0.02997 -0.03166 0.06701 -0.05622 0.11287 0.13542 0.02491 0.29473 0.03489 -0.06485 -0.20093 -0.01763 -0.06879 0.34050 -0.31018 -0.03130 -0.13361 0.43689 0.05735 0.13297 1.96141 -0.22923 -1.55531 0.46972 0.09816 0.00715 0.08324 -0.37667 -0.48074 -1.00184 0.47263 0.13238 -0.16696 -0.59217 0.14327 0.03374 0.14548 -0.53792 0.31854 -0.09335 -0.02602 -0.54707 -0.29056 -0.13027 -0.20751 -0.38441 0.28191 0.08025 0.01879 -0.01883 -0.02057 -0.02000 -0.02669 -0.13068 0.20142 0.12254 0.01226 0.07148 -0.04751 -0.03958 -0.31894 0.14448 -0.03054 -0.00577 -0.01302 -0.00362 -0.00386 -0.04095 0.04968 0.00291 -0.15938 0.52273 0.22760 -0.05246 -0.22189 -0.00025 0.04670 0.09343 0.01925 -0.01666 0.00656 -0.03717 0.00179 0.00070 -0.02078 -0.00905 -0.01758 0.00143 0.00059 0.00272 -0.00131 -0.01222 0.01672 -0.00477 -0.00465 -0.00566 0.01081 -0.02386 0.00077 0.00588 0.00376 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 -0.3542 4.6212 0.0896 4.6356 -111.1659 -130.4266 -137.1437 27.0780 -3.1230 -3.3569 15.0795 -4.1812 -10.8983 27.0780 -3.1230 -3.3569 377.6746 83.9678 3.8676 92.8655 129.6359 -3.7876 12.1751 -15.3308 -2.9635 -0.2599 -15213.1431 -3232.3958 -570.0695 1233.9748 -56.5726 587.0837 -52.8000 13.0664 -3.0995 -3024.0686 -3064.6959 -670.8374 -47.3745 -64.2077 -11.8162 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:15,9,12,13,10,8,7,6,18,19,20,21,11,14,5,17,22,16,4,3,2,1/E:(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,16.3,17.3,18.3,21.1/rA:52OO1NNCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s5;s8;s3;s3;s10;s1s11;s13;s1s2;s16;s17;s17;s18;s19;s4s20s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s18;s19;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4486895 0.0666219 0.0598063 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= 257 257 257 257 257 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 18528 NPrTT= 92358 LenC2= 13474 LenP2D= 40653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.03D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 253 254 255 255 255 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -962.028795451239 -962.124603690368 -0.095808239129 -962.413547550663 -0.288943860294 -961.033607017848 1.379940532815 -962.402276279717 -1.368669261869 -962.562324432947 -0.160048153230 -962.562601603625 -0.000277170678 -962.563070347912 -0.000468744287 -962.563119073854 -0.000048725943 -962.563076046824 0.000043027030 -962.563074920300 0.000001126524 -962.563076699996 -0.000001779696 -962.563076684886 0.000000015110 -962.563076764134 -0.000000079249 -962.563076767915 -0.000000003781 -962.563076768113 -0.000000000198 -962.563076768147 -0.000000000034 -962.563076768 17 9.590189378193e+02 -5.659184221886e+03 2.028789371495e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188564. IVT= 257214 IEndB= 257214 NGot= 939524096 MDV= 165429413 LenX= 165429413 LenY= 165350572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.39356358e-01 1.81812687e+00 3.52637878e-02 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 8 8 7 7 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 -0.008694875 0.023655442 -0.002742687 0.009210120 -0.055073844 0.006923094 0.004584547 -0.006205323 0.006190453 -0.009390675 -0.012886294 0.001250421 -0.001313986 0.011041806 -0.017372424 -0.020526072 0.002146706 0.000008435 0.004437140 0.005191430 -0.000431345 -0.005561450 -0.001277404 -0.000892987 -0.006558883 -0.005735221 -0.007966562 0.005877676 0.000313274 0.000725985 0.021713403 0.002279035 -0.006416528 0.005444633 -0.016353802 0.005439799 -0.000992704 -0.003793871 -0.002326698 -0.017420211 -0.023883308 0.003800876 -0.002758080 0.005392425 0.001959126 0.023795780 0.049806141 -0.004868377 -0.020210500 -0.016802287 0.001044244 0.015449400 -0.000944453 0.000704885 -0.003218570 0.021050226 -0.002587799 0.008778325 -0.017935107 0.002483486 -0.018240469 0.003050448 -0.001036249 0.025273042 0.035162798 -0.003259933 -0.002633750 -0.003966756 0.005495866 0.004027464 0.002228953 -0.003693782 0.004321910 -0.000658985 0.008144672 -0.003325724 -0.001498454 -0.007491343 -0.004719154 -0.005618647 0.003764778 0.004925185 0.005328343 -0.003772801 0.003334000 0.001317140 0.007745822 -0.006057240 0.002351013 -0.003673904 0.002594878 -0.004969067 0.000437498 0.005332186 0.005106544 -0.000621187 -0.003294065 -0.001008302 -0.007500268 -0.005070050 -0.005375503 0.003650896 -0.005533590 -0.000804979 -0.005984385 -0.001041608 0.006619162 0.009318382 0.006156770 -0.000793046 0.002429491 -0.004380016 0.011234124 0.008297968 -0.004804246 -0.003058529 -0.001944648 0.005979805 0.004904044 -0.003044045 0.003372440 0.001073626 0.007355306 -0.000891781 -0.006205685 -0.001838861 0.001153469 -0.006967801 0.004489798 -0.002636553 -0.000733749 -0.006807779 -0.004391673 0.006710912 0.001618495 -0.005159226 -0.004418606 0.003027336 -0.001840560 -0.006609972 0.000698412 -0.004637472 -0.005248339 0.000476590 0.006390516 0.000661312 0.000146756 -0.001243241 0.006407105 -0.000808032 0.000560134 0.004010584 -0.000464637 0.003833601 0.001784741 -0.000081614 0.055073844 0.010134260 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -962.586376357298 -962.586501098207 -0.000124740909 -962.586498171026 0.000002927181 -962.586616503194 -0.000118332167 -962.586616557246 -0.000000054052 -962.586616878521 -0.000000321275 -962.586616947582 -0.000000069061 -962.586616985948 -0.000000038366 -962.586616988185 -0.000000002236 -962.586616988248 -0.000000000064 -962.586616988262 -0.000000000014 -962.586616988 11 9.575586569722e+02 -5.570318707103e+03 1.985426985888e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188564. IVT= 257214 IEndB= 257214 NGot= 939524096 MDV= 165429413 LenX= 165429413 LenY= 165350572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 -18.785606 -18.736870 -14.020903 -13.981120 -10.007683 -9.961713 -9.935798 -9.922104 -9.914183 -9.907761 -9.906845 -9.906288 -9.905880 -9.904915 -9.904470 -9.886566 -9.886135 -9.884829 -9.883835 -9.883581 -9.877683 -9.875142 -0.984137 -0.906605 -0.852497 -0.829662 -0.767762 -0.725846 -0.704440 -0.689465 -0.678033 -0.670713 -0.661558 -0.625405 -0.603613 -0.581414 -0.567617 -0.560585 -0.545874 -0.518523 -0.509558 -0.500495 -0.490294 -0.482249 -0.479085 -0.449500 -0.436337 -0.422746 -0.408665 -0.404833 -0.397122 -0.394073 -0.389179 -0.387937 -0.376488 -0.372378 -0.370660 -0.367722 -0.361182 -0.350390 -0.348492 -0.342901 -0.342109 -0.333169 -0.329358 -0.327281 -0.314613 -0.307641 -0.304231 -0.303157 -0.297660 -0.287313 -0.283688 -0.281898 -0.275786 -0.273045 -0.270933 -0.270075 -0.265970 -0.237938 -0.226741 -0.209186 -0.182514 -0.152538 -0.062009 -0.036165 0.025152 0.049312 0.061019 0.081350 0.085950 0.092171 0.094846 0.096631 0.101915 0.102948 0.105978 0.113369 0.117373 0.118724 0.124664 0.132460 0.137081 0.143164 0.145563 0.147190 0.153071 0.155227 0.158467 0.163605 0.166286 0.168661 0.171598 0.175417 0.180809 0.182083 0.184530 0.189127 0.191512 0.196549 0.202531 0.204993 0.210022 0.212589 0.217228 0.219283 0.224634 0.227117 0.231243 0.243701 0.246391 0.248694 0.252022 0.259617 0.264904 0.267273 0.277266 0.280622 0.282306 0.284288 0.291635 0.296289 0.301568 0.303787 0.307450 0.311950 0.315535 0.329876 0.331941 0.334643 0.337674 0.344476 0.354926 0.356250 0.358800 0.358982 0.365649 0.369940 0.375039 0.385752 0.390473 0.393880 0.400632 0.405784 0.412902 0.416856 0.421045 0.429363 0.433878 0.439067 0.442655 0.445991 0.448840 0.465722 0.466384 0.474971 0.486881 0.491116 0.495889 0.500365 0.512324 0.517630 0.525322 0.531274 0.540503 0.548692 0.556077 0.564854 0.584257 0.602621 0.629282 0.636756 0.660073 0.665844 0.694797 0.717194 0.721011 0.742097 0.745415 0.784057 0.813606 0.833676 0.839648 0.846299 0.853407 0.867205 0.886639 0.890841 0.898182 0.913053 0.914671 0.927735 0.941107 0.950710 0.964432 0.969786 0.972118 0.981324 0.992346 1.005931 1.013139 1.020851 1.033271 1.048368 1.054425 1.064133 1.068083 1.077899 1.084153 1.092756 1.107144 1.112241 1.127976 1.130552 1.138892 1.146822 1.162066 1.175089 1.187854 1.195958 1.202726 1.207800 1.215153 1.224345 1.255842 1.280576 1.289432 1.307215 1.345357 1.349730 1.400778 1.408980 1.445283 1.471513 1.509427 1.553173 1.695705 1.788849 22.276550 22.475290 22.491636 22.531705 22.551737 22.574751 22.581251 22.583922 22.605206 22.634713 22.651014 22.662142 22.670229 22.675267 22.688774 22.702859 22.716448 22.781519 31.480462 31.550306 41.536134 41.577610 29.115797 29.117288 22.046887 22.049664 15.956458 15.958005 15.958190 15.960296 15.957438 15.954564 15.953522 15.954855 15.957636 15.954959 15.954966 15.957987 15.958937 15.958130 15.958238 15.957254 15.957727 15.956296 2.474835 2.797807 1.859795 1.721583 1.571691 1.332711 1.408417 1.601216 1.613936 1.500665 1.547085 1.400777 1.584343 1.487759 1.568849 1.411890 1.521823 1.376102 1.166794 1.610296 1.298762 1.362522 1.403261 1.671604 1.040459 0.859428 1.161814 1.258933 1.568393 1.297654 1.133520 1.182049 1.281260 1.142423 1.665494 1.226836 1.159906 1.180676 1.387676 1.134151 1.128012 1.275882 1.214145 1.446462 1.139503 1.224791 1.300764 1.400078 1.308386 1.271790 1.731488 1.392224 1.196223 1.164715 1.334435 1.088119 1.469954 2.122260 1.266134 2.453360 1.563810 1.756508 1.905017 1.377295 1.957361 1.283736 2.076809 1.211664 0.962936 0.980538 1.196527 1.185210 1.191347 1.112688 1.079566 1.372724 1.194247 1.695915 1.103094 1.105009 1.283325 1.343615 1.174446 1.192100 0.962071 1.337093 1.385783 1.281144 1.398648 1.254037 1.383557 1.091460 0.909452 1.424486 1.188529 1.372633 1.308930 1.392263 1.372717 1.476927 1.297875 1.524039 1.120277 1.498283 1.267956 1.357105 1.374605 1.435268 1.549167 1.569853 1.364658 1.517934 1.453174 1.341123 1.400022 1.393222 1.228765 1.615891 1.539068 1.417461 1.473139 1.510265 1.206338 1.331644 1.467391 1.457705 1.320529 1.379484 1.771539 1.651687 1.758281 2.109739 1.814294 1.986041 1.709330 1.684768 1.891228 2.124736 1.563585 1.997736 1.560315 1.809622 1.591873 2.066425 1.680842 2.488331 2.388810 2.307363 2.520438 2.141979 1.989163 2.056212 1.761687 2.194092 2.182948 2.465133 1.740918 2.196211 1.687121 2.328215 2.085134 2.160753 1.783770 2.430337 1.997029 1.685965 1.771046 2.148722 3.246340 2.520851 2.082180 2.217489 2.126038 2.572250 2.115422 2.388709 2.517126 2.639468 2.542217 2.301791 2.631880 2.638845 2.973441 2.729486 2.986988 2.943097 3.065023 3.064377 3.008246 2.859986 2.971833 2.891631 2.994190 3.087585 2.986289 3.005932 2.483792 2.990001 2.920476 2.850279 2.894702 2.686776 3.057061 2.851598 2.663897 2.703965 2.596930 2.680951 2.601853 2.679836 2.670783 2.612222 2.643345 2.638375 2.654862 2.601217 2.670468 2.636143 2.642915 2.640901 2.718480 2.669598 2.667038 2.810668 2.961367 2.731689 2.894921 2.827572 3.009075 3.373449 3.169762 3.102370 3.442819 3.159054 5.021107 5.315727 57.411022 57.413386 57.409449 57.409086 57.406329 57.406563 57.404846 57.400289 57.405792 57.400407 57.387514 57.386868 57.381315 57.391072 57.379778 57.378007 57.398538 57.381475 80.071076 80.071346 105.849173 105.840167 9.575586569722D+02 PT6130.500S 2017-05-16T13:11:44.000+02:00 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 1.13225 0.85938 0.94247 0.87775 1.01579 1.18721 1.26987 0.15341 0.36352 0.45623 1.13245 0.85923 0.97098 0.84211 1.26992 1.11017 1.02772 0.42100 0.23064 0.37637 1.15938 0.83083 0.83327 0.75999 0.94610 1.10612 0.97522 0.10587 0.25245 0.09055 1.15904 0.83141 0.81101 0.75822 0.96967 0.96091 1.22106 0.20630 0.20852 0.57011 1.17434 0.81405 0.73298 0.55029 0.83887 0.89083 0.87402 0.04626 0.13626 0.01218 1.17424 0.81413 0.72373 0.61338 0.87995 0.88382 0.91899 0.07539 0.09972 0.20050 1.17426 0.81413 0.72220 0.61973 0.87443 0.88141 0.91843 0.10164 0.11276 0.22958 1.17427 0.81419 0.72509 0.60327 0.87905 0.87862 0.91506 0.09372 0.10490 0.18397 1.17422 0.81424 0.72743 0.68162 0.92148 0.93004 0.87339 0.23079 0.24864 0.14056 1.17427 0.81421 0.72633 0.59640 0.87629 0.88069 0.91523 0.09646 0.09111 0.18908 1.17423 0.81410 0.73028 0.62788 0.84579 0.86594 0.96046 0.03206 0.10681 0.20399 1.17423 0.81425 0.73540 0.68539 0.94871 0.93760 0.81930 0.23676 0.20667 0.10950 1.17426 0.81426 0.72610 0.58923 0.87641 0.88096 0.91761 0.07347 0.12331 0.19680 1.17431 0.81405 0.74602 0.60410 0.81961 0.81848 0.98638 0.03847 0.08456 0.23537 1.17422 0.81433 0.72688 0.66878 0.87876 0.92185 0.92162 0.13933 0.22586 0.22929 1.17449 0.81387 0.80398 0.17262 0.82966 0.91883 0.75179 0.09810 0.08628 0.16319 1.17424 0.81388 0.75018 0.44489 0.91865 0.90258 0.83292 -0.13776 -0.13976 0.23262 1.17437 0.81399 0.75517 0.54173 0.92960 0.95486 0.73904 0.06837 0.15779 0.21824 1.17437 0.81395 0.75500 0.54863 0.96366 0.92170 0.73771 0.17972 0.01271 0.22206 1.17427 0.81411 0.74444 0.52720 0.93571 0.90948 0.81514 0.18912 0.04841 0.26312 1.17427 0.81410 0.74440 0.51985 0.90753 0.93726 0.81530 0.03381 0.20297 0.26681 1.17444 0.81405 0.77421 0.28122 0.91926 0.87434 0.77536 -0.17551 -0.12988 0.17113 0.52245 0.26006 0.51983 0.27066 0.52097 0.27527 0.52044 0.26573 0.51966 0.28067 0.51910 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 1.13238 0.85930 0.94686 0.90441 0.98534 1.16860 1.26477 0.17883 0.38695 0.46915 1.13252 0.85918 0.97330 0.85914 1.28941 1.05843 1.02996 0.45083 0.22595 0.39203 1.15933 0.83100 0.82207 0.74710 0.92674 1.11894 0.97827 0.11266 0.28629 0.12446 1.15903 0.83141 0.81205 0.75648 0.96906 0.96784 1.21771 0.20550 0.20506 0.56121 1.17443 0.81408 0.73114 0.57243 0.81033 0.89421 0.85973 0.04037 0.14097 0.01038 1.17430 0.81417 0.72308 0.62687 0.87031 0.87988 0.90504 0.07872 0.11682 0.19258 1.17430 0.81419 0.72191 0.62853 0.86617 0.88341 0.90341 0.07815 0.12753 0.19320 1.17431 0.81421 0.72356 0.62072 0.87056 0.88142 0.89851 0.08215 0.13097 0.17687 1.17425 0.81428 0.72549 0.69729 0.91876 0.92359 0.86586 0.23241 0.23920 0.14205 1.17432 0.81424 0.72493 0.61171 0.86880 0.88210 0.89857 0.08446 0.12023 0.17438 1.17430 0.81417 0.73069 0.64117 0.82697 0.86172 0.95354 0.04157 0.11913 0.19572 1.17429 0.81432 0.73442 0.69119 0.94475 0.91921 0.81234 0.23030 0.20568 0.11136 1.17431 0.81428 0.72449 0.60705 0.86530 0.88223 0.90117 0.07006 0.14175 0.17614 1.17445 0.81405 0.75069 0.61219 0.77251 0.82111 0.97804 0.02877 0.09119 0.23726 1.17426 0.81436 0.72497 0.68424 0.87266 0.91550 0.91044 0.14969 0.22857 0.22164 1.17461 0.81387 0.80333 0.22896 0.82068 0.89354 0.73706 0.08321 0.08085 0.17635 1.17428 0.81396 0.74746 0.46427 0.90196 0.89804 0.83129 -0.12927 -0.17175 0.24506 1.17442 0.81401 0.75598 0.55520 0.91500 0.95793 0.72752 0.05320 0.16174 0.22100 1.17441 0.81399 0.75521 0.56098 0.95738 0.91328 0.72994 0.16337 0.03300 0.22507 1.17431 0.81415 0.74380 0.53925 0.93096 0.89298 0.81283 0.18492 0.04081 0.27243 1.17431 0.81415 0.74383 0.53296 0.89238 0.93001 0.81361 0.03537 0.18978 0.27428 1.17447 0.81411 0.77290 0.30759 0.89433 0.88940 0.76250 -0.14761 -0.14796 0.18051 0.51738 0.28651 0.51429 0.28918 0.51462 0.28501 0.51503 0.27950 0.51337 0.30066 0.51353 0.29474 0.51361 0.29809 0.51176 0.26715 0.50885 0.25661 0.51196 0.28534 0.51349 0.29820 0.51354 0.29867 0.51671 0.26422 0.51184 0.28968 0.51431 0.26291 0.51046 0.29946 0.51351 0.26273 0.51417 0.29080 0.51418 0.29076 0.51241 0.24940 0.51343 0.26296 0.51093 0.27922 0.51138 0.27337 0.51094 0.27921 0.51086 0.22371 0.51264 0.22354 0.51473 0.26473 0.51489 0.26667 0.49481 0.19540 0.49471 0.19486 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 O O N N 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 -0.296610 -0.270775 -0.106861 -0.685338 -0.048083 -0.381782 -0.390787 -0.373288 -0.733173 -0.353749 -0.358976 -0.637858 -0.356775 -0.280248 -0.696331 0.187550 0.224714 -0.335989 -0.326631 -0.406448 -0.400695 0.499771 0.196103 0.196537 0.200367 0.205461 0.185974 0.191723 0.188292 0.221093 0.234540 0.202695 0.188304 0.187795 0.219070 0.198480 0.222776 0.190082 0.223768 0.195025 0.195064 0.238197 0.223609 0.209845 0.215249 0.209850 0.265430 0.263825 0.220540 0.218448 0.309787 0.310433 0.00000 3.07582958e-01 1.85945583e+00 8.65107274e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7818 4.7263 0.2199 4.7955 -98.3533 -130.5857 -138.0007 29.9984 -2.9643 -3.2074 23.9600 -8.2725 -15.6875 29.9984 -2.9643 -3.2074 484.9406 74.1438 11.8486 88.6382 166.2267 -9.0415 2.1658 -15.2058 2.8915 -3.5491 -17007.3386 -2657.6842 -572.8276 1678.6081 -105.1597 735.0185 13.0443 116.9823 48.5498 -3346.2404 -3655.1056 -568.1451 -48.0526 -9.7760 38.1589 0 -962.586617 5.079E-9 1.162E-5 17.8136556,-6.1503774,-11.6632783,22.3031035,-2.2039169,-2.3845942 C01 [X(C18H30N2O2)] 0.307583 1.8594558 0.0865107 @ 0.000023625 -0.000008193 0.000044882 -0.000002737 0.000031718 -0.000003809 0.000022408 0.000018345 0.000018321 0.000012898 0.000015133 -0.000000157 -0.000011845 0.000001513 -0.000015637 0.000009983 -0.000010633 0.000002019 -0.000014224 -0.000009189 -0.000010075 -0.000001435 0.000006189 0.000006153 -0.000001679 -0.000000498 -0.000002423 0.000000912 0.000002633 0.000000614 -0.000021816 -0.000029016 -0.000011734 -0.000010516 -0.000001858 -0.000005222 0.000014347 -0.000001686 0.000005997 0.000023866 0.000012517 -0.000038991 -0.000007818 -0.000000724 0.000000337 -0.000038215 -0.000047085 -0.000027415 0.000026034 0.000032562 -0.000001768 -0.000031035 -0.000016410 0.000004118 -0.000014100 -0.000017858 -0.000002521 0.000015096 0.000018021 -0.000001042 0.000009943 0.000012782 -0.000001452 -0.000000434 -0.000008040 0.000001999 0.000002647 0.000002886 0.000005615 -0.000002162 0.000003015 -0.000005075 0.000002549 0.000000432 0.000007626 -0.000000424 0.000002064 -0.000003607 0.000002361 -0.000002493 -0.000000181 0.000003484 0.000001582 0.000000887 -0.000001409 -0.000003634 0.000004118 -0.000004966 0.000001495 -0.000005685 0.000001129 0.000001241 -0.000004933 0.000008240 0.000003767 0.000002519 0.000000641 0.000000616 -0.000002321 -0.000002927 -0.000003165 0.000002446 0.000001265 0.000017777 -0.000001025 0.000004922 0.000000726 0.000001506 0.000008532 -0.000000901 -0.000000432 -0.000005260 0.000002448 0.000000669 0.000001518 -0.000008898 0.000000214 -0.000001486 0.000001608 0.000002445 -0.000001998 -0.000003695 0.000004225 0.000002153 -0.000012504 0.000004434 -0.000012327 -0.000001024 0.000011178 0.000000485 -0.000000323 -0.000001291 -0.000001504 0.000002564 0.000004073 -0.000002566 -0.000002163 0.000004179 0.000007602 0.000000526 -0.000001916 -0.000000708 0.000004605 0.000002001 0.000000582 -0.000004369 0.000001259 -0.000005310 0.000001632 0.000000508 -0.000005871 -0.000001424 0.000002760 -0.000002450 -0.000004612 0.000001607 276.2047999999998 AuxInfo=1/0/N:15,9,12,13,10,8,7,6,18,19,20,21,11,14,5,17,22,16,4,3,2,1/E:(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,16.3,17.3,18.3,21.1/rA:52OO1NNCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s5;s8;s3;s3;s10;s1s11;s13;s1s2;s16;s17;s17;s18;s19;s4s20s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s18;s19;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000050719 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C18H30N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:15,9,12,13,10,8,7,6,18,19,20,21,11,14,5,17,22,16,4,3,2,1/E:(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,16.3,17.3,18.3,21.1/rA:52OO1NNCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s5;s8;s3;s3;s10;s1s11;s13;s1s2;s16;s17;s17;s18;s19;s4s20s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s18;s19;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25641.inp" -scrdir="/scratch/" chk=000050719-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 000050719 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 (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| 0.000094 0.000023 0.063245 0.024044 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.024535e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1664.7464491959 280 648 280 84 84 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 52 52 52 1.00e+00 60 F C18H30N2O2 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 0 276.2047999999998 AuxInfo=1/0/N:15,9,12,13,10,8,7,6,18,19,20,21,11,14,5,17,22,16,4,3,2,1/E:(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,16.3,17.3,18.3,21.1/rA:52OO1NNCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s5;s8;s3;s3;s10;s1s11;s13;s1s2;s16;s17;s17;s18;s19;s4s20s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s18;s19;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4486895 0.0666219 0.0598063 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= 18528 NPrTT= 92358 LenC2= 13474 LenP2D= 40653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.03D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 253 253 254 255 255 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -962.080648571355 -962.255692326916 -0.175043755561 -962.374807413066 -0.119115086150 -961.303617916934 1.071189496132 -962.482851212803 -1.179233295869 -962.575736730132 -0.092885517329 -962.585451149054 -0.009714418923 -962.586393656603 -0.000942507549 -962.586532606137 -0.000138949533 -962.586541559591 -0.000008953454 -962.586631358407 -0.000089798816 -962.586630811947 0.000000546460 -962.586631720242 -0.000000908295 -962.586631752972 -0.000000032730 -962.586631803486 -0.000000050514 -962.586631807047 -0.000000003561 -962.586631807134 -0.000000000087 -962.586631807095 0.000000000039 -962.586631807 18 9.575586090081e+02 -5.570318648951e+03 1.985426958939e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189036. IVT= 257686 IEndB= 257686 NGot= 939524096 MDV= 165428941 LenX= 165428941 LenY= 165350100 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523292 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784946589. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 4.31D+02 1.28D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 2.03D+02 4.06D+00. 156 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 5.40D-01 8.43D-02. 154 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 1.56D-04 1.62D-03. 75 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 1.31D-08 1.25D-05. 5 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 1.23D-12 1.16D-07. 2 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 9.32D-16 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 704 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.557 -27.748 238.529 0.585 0.102 147.579 446.493 -64.898 466.183 -0.189 1.675 238.308 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4361.100S 2017-05-16T13:30:02.000+02:00 -18.78560 -18.73687 -14.02090 -13.98113 -10.00768 -9.96171 -9.93580 -9.92210 -9.91419 -9.90776 -9.90685 -9.90629 -9.90588 -9.90491 -9.90447 -9.88657 -9.88614 -9.88483 -9.88384 -9.88358 -9.87768 -9.87514 -0.98414 -0.90660 -0.85250 -0.82967 -0.76776 -0.72585 -0.70444 -0.68947 -0.67804 -0.67071 -0.66156 -0.62541 -0.60361 -0.58141 -0.56762 -0.56059 -0.54587 -0.51852 -0.50956 -0.50049 -0.49029 -0.48225 -0.47908 -0.44950 -0.43634 -0.42275 -0.40866 -0.40483 -0.39712 -0.39407 -0.38918 -0.38794 -0.37649 -0.37238 -0.37066 -0.36772 -0.36118 -0.35039 -0.34849 -0.34290 -0.34211 -0.33317 -0.32936 -0.32728 -0.31461 -0.30764 -0.30423 -0.30316 -0.29766 -0.28731 -0.28369 -0.28190 -0.27579 -0.27304 -0.27093 -0.27007 -0.26597 -0.23794 -0.22674 -0.20918 -0.18251 -0.15254 -0.06201 -0.03617 0.02515 0.04931 0.06102 0.08135 0.08595 0.09217 0.09485 0.09663 0.10192 0.10295 0.10598 0.11337 0.11737 0.11873 0.12467 0.13246 0.13708 0.14317 0.14556 0.14720 0.15307 0.15523 0.15847 0.16361 0.16629 0.16866 0.17160 0.17542 0.18081 0.18208 0.18453 0.18913 0.19151 0.19655 0.20253 0.20499 0.21002 0.21259 0.21723 0.21928 0.22463 0.22712 0.23124 0.24370 0.24639 0.24869 0.25202 0.25962 0.26490 0.26728 0.27727 0.28062 0.28231 0.28429 0.29164 0.29629 0.30157 0.30380 0.30745 0.31195 0.31553 0.32987 0.33194 0.33463 0.33768 0.34448 0.35493 0.35626 0.35880 0.35898 0.36565 0.36995 0.37503 0.38576 0.39048 0.39388 0.40063 0.40580 0.41290 0.41685 0.42105 0.42936 0.43388 0.43908 0.44265 0.44599 0.44884 0.46572 0.46638 0.47497 0.48688 0.49111 0.49589 0.50036 0.51232 0.51763 0.52532 0.53128 0.54051 0.54869 0.55607 0.56485 0.58426 0.60262 0.62928 0.63675 0.66005 0.66585 0.69479 0.71719 0.72101 0.74210 0.74541 0.78405 0.81359 0.83367 0.83963 0.84630 0.85340 0.86720 0.88664 0.89084 0.89818 0.91306 0.91467 0.92774 0.94111 0.95071 0.96443 0.96978 0.97212 0.98133 0.99234 1.00593 1.01314 1.02085 1.03327 1.04837 1.05441 1.06413 1.06808 1.07790 1.08415 1.09275 1.10714 1.11224 1.12798 1.13055 1.13889 1.14682 1.16206 1.17509 1.18786 1.19596 1.20273 1.20779 1.21516 1.22435 1.25584 1.28057 1.28943 1.30721 1.34536 1.34973 1.40077 1.40898 1.44528 1.47152 1.50942 1.55317 1.69571 1.78886 22.27655 22.47529 22.49164 22.53170 22.55174 22.57475 22.58125 22.58392 22.60520 22.63471 22.65101 22.66214 22.67023 22.67527 22.68878 22.70286 22.71645 22.78152 31.48046 31.55030 41.53614 41.57761 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 O O N N 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 -0.296604 -0.270773 -0.106922 -0.685331 -0.048128 -0.381758 -0.390821 -0.373288 -0.733074 -0.353748 -0.358992 -0.637830 -0.356801 -0.280263 -0.696314 0.187582 0.224646 -0.336035 -0.326526 -0.406402 -0.400730 0.499777 0.196121 0.196523 0.200364 0.205475 0.185983 0.191724 0.188296 0.221082 0.234521 0.202671 0.188307 0.187796 0.219062 0.198496 0.222781 0.190080 0.223757 0.195034 0.195072 0.238208 0.223623 0.209843 0.215246 0.209845 0.265432 0.263789 0.220532 0.218452 0.309785 0.310431 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 O O N N C C C C C C C C C C C C C C C C C C -0.296604 -0.270773 -0.106922 -0.065114 0.147993 0.015129 0.000637 0.006732 -0.074800 0.022355 0.058566 -0.001210 0.033305 0.181568 -0.061379 0.187582 0.224646 -0.070603 -0.062737 -0.185870 -0.182278 0.499777 0.00000 -2.57066239e-01 1.86070327e+00 -1.78157860e-01 3.04557366e+02 -2.77475828e+01 2.38529348e+02 5.84958666e-01 1.01863627e-01 1.47578511e+02 -12.1113 -0.0008 -0.0007 0.0013 2.2206 5.0704 10.1983 19.4809 26.7183 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.8902 19.0666 26.4718 32.1331 47.3453 48.9894 61.4369 72.5621 80.1770 88.5687 96.0164 114.1363 133.0864 142.2249 149.1248 168.5673 184.6328 197.6799 217.5666 223.6658 227.9750 256.0118 291.9160 297.9318 323.6876 350.0812 357.9686 373.2393 399.3996 407.0394 408.8934 412.6333 416.5978 465.0903 477.2655 508.9018 518.5209 563.8253 608.8554 634.0482 677.5152 722.4798 735.5446 751.0334 755.2443 780.4820 786.0784 799.3228 825.5125 828.5705 844.0890 859.0914 874.8832 892.0520 919.9128 950.7467 973.2294 974.1275 985.4275 998.2526 1004.6381 1017.6261 1018.2633 1028.5826 1053.3965 1057.0302 1061.2526 1074.2131 1079.3124 1088.2995 1103.8434 1115.1225 1129.4012 1131.0827 1141.4228 1169.5860 1181.1511 1192.2381 1210.8611 1228.3526 1244.0074 1247.7711 1253.4468 1276.7299 1282.2546 1283.0870 1292.4419 1295.4110 1308.9193 1320.0643 1322.6768 1324.2450 1326.7822 1346.7331 1350.5513 1366.0402 1379.3755 1386.9928 1388.7494 1391.8213 1437.2753 1447.5639 1454.3442 1461.2721 1462.2730 1465.5230 1466.4812 1472.6944 1474.4135 1476.3052 1478.6968 1481.8901 1486.0192 1486.9390 1488.5943 1517.3977 1570.4415 1611.3248 1632.0635 1646.1885 2862.9558 2902.2657 2949.3308 2950.7628 2953.8479 2959.9267 2965.6943 2967.6648 2971.4373 2981.6114 2985.3340 2996.0182 3007.5128 3015.5039 3019.2315 3024.9140 3039.7774 3054.5184 3067.9438 3070.2573 3072.4815 3074.6717 3089.2429 3092.3004 3122.9200 3125.7441 3158.8541 3172.7917 3561.4228 3701.3371 4.4704 4.9823 2.6438 2.8127 3.0309 2.4249 3.3883 3.5719 3.4413 1.8980 4.8154 2.0272 2.9442 2.1975 4.2732 3.3102 2.0426 1.5452 1.4908 1.7659 1.1176 4.2017 4.5217 3.3343 3.0118 2.9577 4.3846 2.9809 3.1993 1.1632 2.7391 1.3269 1.9545 2.8509 3.7509 2.8452 3.2071 3.5532 6.0987 6.9149 4.0011 1.0650 1.1249 3.9207 4.3987 1.4227 1.2784 2.3353 1.2657 5.3673 1.8372 1.7552 1.5699 1.8695 7.8739 1.2474 2.0243 1.3979 1.3492 3.2367 2.7246 1.4028 1.3400 3.3534 1.6346 3.8676 2.4095 2.1053 2.2280 3.0587 2.1171 1.4138 2.8348 1.2192 1.9111 1.5784 1.1453 1.6690 1.7768 1.3661 1.5476 1.4651 2.5564 1.2472 1.2029 1.0883 1.1091 1.3070 1.3224 1.5176 1.3735 1.3901 2.5268 1.4932 1.6495 1.2999 1.4509 1.2610 1.2161 4.8595 1.1531 4.1790 1.0751 1.0720 1.0708 1.0748 1.0549 1.0672 1.0691 1.0433 1.0621 1.0806 1.0676 1.0545 1.0877 3.1968 7.3074 10.2476 3.1841 1.4476 1.0566 1.0703 1.0588 1.0595 1.0596 1.0633 1.0766 1.0621 1.0364 1.0379 1.0949 1.0977 1.1024 1.0620 1.0675 1.1040 1.1042 1.0900 1.1006 1.0993 1.0988 1.0995 1.1070 1.0999 1.0894 1.0893 1.0952 1.0947 1.0450 1.1040 0.0001 0.0011 0.0011 0.0017 0.0040 0.0034 0.0075 0.0111 0.0130 0.0088 0.0262 0.0156 0.0307 0.0262 0.0560 0.0554 0.0410 0.0356 0.0416 0.0520 0.0342 0.1623 0.2270 0.1744 0.1859 0.2136 0.3310 0.2447 0.3007 0.1135 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8.1935 6.7977 3.6890 5.7602 10.1243 0.0970 9.5989 186.1942 2.9621 114.9413 13.7956 3.3199 8.4531 3.1206 1.2605 19.1737 8.7637 2.0526 26.7067 12.0626 0.1561 10.4500 12.9678 6.1067 3.7358 4.9796 0.7816 2.2982 72.4382 2.2096 0.9292 4.6578 33.7422 2.1459 13.3356 0.9691 0.2049 39.5646 19.8199 7.2919 12.5679 9.8273 8.0487 456.6766 11.9173 13.1340 0.5518 26.6683 26.7846 5.2878 5.2494 12.9878 23.5249 26.6705 186.6084 5.1447 11.6208 27.0302 5.0257 13.1024 363.0385 1.3174 4.0743 0.4140 0.3076 13.6863 2.5528 4.6483 1.8389 11.1861 119.3772 2.6028 0.6382 4.3766 18.3632 29.3367 8.9543 12.0757 10.4563 6.4598 2.5488 0.1895 0.0597 0.4053 8.1221 5.7667 2.4077 12.1604 14.6054 2.7537 11.3840 6.7959 26.6823 70.6164 29.3864 340.4038 96.4854 328.6214 107.6064 61.3915 0.4546 1.6373 0.8625 26.6466 8.6590 167.3539 39.6629 18.2367 2.2047 4.6023 4.8227 7.8947 61.9755 1.2645 141.4290 10.6498 93.4398 53.3416 16.6053 85.1472 42.4707 32.2303 15.8154 23.1654 9.7684 3.8701 109.4580 22.8323 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 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