Gaussian 09 GINC-KIMIK2027 CBGUSER 000256580 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 341.17006099999975 0 1 AuxInfo=1/0/N:24,25,20,21,8,9,22,23,10,11,18,19,12,13,16,17,14,15,7,5,6,4,2,3,1/E:(1,2)(3,4)(7,8)(11,12)(15,16)(17,18)(20,21)(23,24)/CRV:7.3,8.3,11.3,12.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1,25.4/rA:51P4OOO1O1O1NCCCCCCC3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;s8;s8;s9;s7s10;s1s11;s5s7;s6s7;s14;s15s16;s16;s17;s2;s3;s18;s19s22;s20;s21;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16479.inp" -scrdir="/scratch/" chk=000256580.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 000256580 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 31 16 16 16 16 16 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 30.9737634 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 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 17 18 18 19 19 20 20 20 21 21 21 22 22 23 24 24 24 25 25 25 2 3 4 13 20 21 14 15 12 14 15 9 10 26 27 11 28 29 12 30 31 13 32 33 34 35 36 37 16 17 17 18 19 22 38 23 39 24 40 41 25 42 43 23 44 45 46 47 48 49 50 51 1.6556 1.6657 1.4769 1.8631 1.4542 1.4517 1.2028 1.2025 1.4824 1.4399 1.4408 1.5345 1.5332 1.1082 1.1079 1.5379 1.1069 1.1074 1.5364 1.108 1.1084 1.5249 1.1129 1.1115 1.1145 1.1151 1.11 1.1063 1.5038 1.5036 1.4232 1.3776 1.3776 1.4159 1.0907 1.4159 1.0908 1.5189 1.1074 1.1078 1.5187 1.109 1.109 1.3897 1.0912 1.0912 1.0975 1.1007 1.0945 1.1 1.0973 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 2 2 2 3 3 4 1 1 12 12 14 9 9 9 10 10 26 8 8 8 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 7 7 7 10 10 34 1 1 1 11 11 36 5 5 7 6 6 7 14 14 17 15 15 16 16 16 22 17 17 23 2 2 2 24 24 40 3 3 3 25 25 42 18 18 23 19 19 22 20 20 20 46 46 47 21 21 21 49 49 50 1 1 1 1 1 1 2 3 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 3 4 13 4 13 13 20 21 14 15 15 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 7 16 16 7 17 17 17 18 18 16 19 19 22 38 38 23 39 39 24 40 41 40 41 41 25 42 43 42 43 43 23 44 44 22 45 45 46 47 48 47 48 48 49 50 51 50 51 51 103.6671 111.0342 106.7929 115.7608 98.7556 119.1194 117.1971 115.9004 123.6521 123.603 112.6364 111.1807 109.7863 109.8581 109.9932 109.9763 105.9116 111.2807 109.9656 109.9124 109.939 109.803 105.7949 110.6834 110.1404 110.1383 109.9779 109.8446 105.9505 110.7487 108.9775 109.0685 110.7609 111.3754 105.7588 111.0634 108.2888 108.2379 110.6091 110.6842 107.8475 108.6982 109.3493 110.7845 110.8891 111.9166 105.1596 124.6151 130.5971 104.7859 124.507 130.7164 104.7734 108.8954 129.8761 121.2285 108.8955 129.8631 121.2413 117.6798 121.4576 120.8626 117.6738 121.459 120.8672 103.9627 107.1883 111.275 111.8491 111.8025 110.504 110.8521 101.1217 110.4666 111.9867 112.375 109.4914 121.0891 118.8817 120.0292 121.0875 118.8783 120.0341 111.4241 110.5006 111.8115 106.1872 108.4944 108.2063 112.4731 111.3843 111.0147 107.0704 106.9064 107.7316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 3 4 13 2 4 13 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 14 14 14 15 15 15 12 12 15 15 12 12 14 14 10 10 10 26 26 26 27 27 27 9 9 9 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 5 5 7 7 6 6 7 7 14 14 18 18 14 14 17 17 15 15 16 16 16 16 38 38 17 17 39 39 2 2 2 40 40 40 41 41 41 3 3 3 42 42 42 43 43 43 18 18 44 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 7 7 7 7 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 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 2 2 2 3 3 3 13 13 13 13 13 13 13 13 13 20 20 20 21 21 21 12 12 12 12 12 12 14 14 14 14 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 23 23 23 23 20 20 20 21 21 21 11 36 37 11 36 37 11 36 37 24 40 41 25 42 43 10 34 35 10 34 35 5 16 5 16 6 17 6 17 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 7 34 35 7 34 35 7 34 35 1 36 37 1 36 37 1 36 37 17 18 17 18 16 19 16 19 15 19 15 19 22 38 22 38 23 39 23 39 23 44 23 44 22 45 22 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 19 45 19 45 -44.333 -169.2732 59.3776 -91.4303 30.4059 158.7971 57.5944 178.78 -65.7687 164.8236 -73.9908 41.4604 -69.0795 52.1061 167.5574 155.434 -85.9894 34.9351 81.6788 -159.4279 -43.5578 83.2019 -38.4359 -155.1006 -92.731 145.6312 28.9665 2.9416 -177.5049 179.272 -1.1745 -3.1179 177.4819 -179.4504 1.1494 -179.0408 -56.9761 59.103 59.0156 -178.9197 -62.8406 -57.0696 64.9952 -178.9257 179.4158 -58.7513 57.7522 -58.7609 63.072 179.5755 57.5132 179.3461 -64.1504 179.9881 -57.9308 57.0771 57.908 179.9891 -65.0031 -58.0923 63.9888 178.9967 -179.6579 -59.3862 60.0846 58.4139 178.6855 -61.8436 -57.8216 62.45 -178.0791 -177.0082 62.7558 -54.326 61.9601 -58.2759 -175.3576 -55.4448 -175.6808 67.2374 -179.7682 0.3279 0.7158 -179.1882 -179.9942 -0.1269 -0.6463 179.221 -0.0432 -179.9241 179.8706 -0.0103 179.9583 -0.0256 0.0646 -179.9194 -179.906 0.0819 -0.0528 179.9351 -0.0562 179.9676 179.9279 -0.0484 0.0611 -179.964 -179.9269 0.048 -68.2526 49.55 170.1419 176.4211 -65.7763 54.8156 51.8902 169.6928 -69.7152 -72.9672 47.2406 167.2942 174.9222 -64.8699 55.1836 51.1879 171.3957 -68.5508 -0.0068 -179.9814 179.9692 -0.0054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 287 306 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= 21321 NPrTT= 106632 LenC2= 14842 LenP2D= 44679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.48D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00162 0.00264 0.00291 0.00314 0.00340 0.00355 0.00402 0.00517 0.00629 0.00847 0.00857 0.01068 0.01188 0.01349 0.01604 0.01712 0.01986 0.02047 0.02064 0.02128 0.02198 0.02222 0.02429 0.03485 0.03520 0.03580 0.03598 0.03751 0.03966 0.04201 0.04368 0.04781 0.04805 0.04816 0.04830 0.04849 0.05137 0.05313 0.05521 0.05609 0.05630 0.05699 0.05717 0.05768 0.05850 0.07028 0.08132 0.08167 0.08266 0.08306 0.08314 0.09394 0.09432 0.11081 0.11800 0.12009 0.12069 0.12143 0.12175 0.12333 0.12999 0.13393 0.13487 0.14011 0.15702 0.15773 0.15986 0.15999 0.16000 0.16001 0.16010 0.16017 0.16079 0.16499 0.18682 0.19532 0.21557 0.21608 0.21811 0.21861 0.21894 0.21952 0.22000 0.22077 0.22342 0.22586 0.22804 0.22997 0.24530 0.24662 0.24915 0.24994 0.25025 0.25051 0.25102 0.28839 0.28904 0.29053 0.29207 0.30031 0.30502 0.30627 0.30765 0.31484 0.32130 0.32168 0.32339 0.32503 0.32610 0.32726 0.32766 0.32787 0.32799 0.32817 0.32837 0.32873 0.32909 0.32958 0.33000 0.33167 0.33641 0.33790 0.33975 0.34023 0.34095 0.34290 0.34331 0.34674 0.34682 0.34723 0.34731 0.34873 0.37663 0.38083 0.38589 0.39237 0.39811 0.40576 0.40780 0.43029 0.45993 0.47896 0.49253 0.61583 0.96975 1.03490 RFO step: Lambda=-7.69503486D-09. 1 2 3 0.00730657 0.00001808 0.00000000 0.00000753 0.00000002 0.00000002 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 A95 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 3.30677 3.30177 3.00491 3.53076 2.81196 2.82087 2.37478 2.37391 2.77902 2.69398 2.69505 2.92000 2.91807 2.09664 2.09712 2.92106 2.09763 2.09638 2.92123 2.09243 2.09267 2.91562 2.09321 2.09387 2.08845 2.08807 2.08768 2.08771 2.83365 2.83394 2.67693 2.65037 2.65033 2.68301 2.06825 2.68292 2.06825 2.88549 2.09764 2.09227 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2.11963 1.89245 2.27081 2.11993 2.05163 2.10850 2.12306 2.05159 2.10849 2.12311 1.85687 1.90626 1.91192 1.93806 1.95040 1.89961 1.95603 1.80309 1.89713 1.95274 1.93857 1.91105 2.11188 2.08813 2.08317 2.11173 2.08836 2.08310 1.92742 1.92904 1.92437 1.88906 1.89751 1.89556 1.93645 1.93621 1.91492 1.89923 1.88665 1.88907 -0.80780 -2.98926 1.03921 -1.64967 0.47745 2.70971 1.07770 -3.08265 -1.07731 2.98689 -1.17346 0.83188 -1.09660 1.02624 3.03158 2.91870 -1.27134 0.80772 1.38138 -2.79673 -0.76799 1.51716 -0.60078 -2.64487 -1.59600 2.56924 0.52516 0.02449 -3.12184 3.14069 -0.00564 -0.02390 3.12201 -3.14004 0.00587 -3.12419 -0.99569 1.03112 1.02896 -3.12573 -1.09891 -0.99889 1.12961 -3.12676 3.13452 -1.03244 1.02377 -1.02206 1.09417 -3.13281 1.01070 3.12693 -1.10005 3.13235 -1.03117 1.00285 1.00706 3.12672 -1.12244 -1.02441 1.09525 3.12928 -3.11391 -1.02187 1.07738 1.04555 3.13759 -1.04634 -0.99574 1.09631 -3.08763 3.09282 1.02531 -1.08154 0.97075 -1.09676 3.07957 -1.06365 -3.13116 1.04517 3.13964 0.00021 0.00308 -3.13635 -3.14072 -0.00126 -0.00370 3.13576 0.00038 -3.13929 3.14004 0.00036 3.13967 -0.00104 0.00048 -3.14023 -3.14014 0.00089 -0.00092 3.14011 -0.00074 3.14118 3.13996 -0.00131 0.00065 -3.14103 -3.14037 0.00113 -1.07145 1.01839 3.11437 3.13933 -1.05401 1.04196 1.01464 3.10448 -1.08273 -1.13620 0.97712 3.06348 3.13106 -1.03881 1.04755 0.98962 3.10294 -1.09389 0.00018 -3.14133 3.14145 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.029468 0.007309 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -1.249400e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 17 18 18 19 19 20 20 20 21 21 21 22 22 23 24 24 24 25 25 25 2 3 4 13 20 21 14 15 12 14 15 9 10 26 27 11 28 29 12 30 31 13 32 33 34 35 36 37 16 17 17 18 19 22 38 23 39 24 40 41 25 42 43 23 44 45 46 47 48 49 50 51 1.7499 1.7472 1.5901 1.8684 1.488 1.4927 1.2567 1.2562 1.4706 1.4256 1.4262 1.5452 1.5442 1.1095 1.1097 1.5458 1.11 1.1094 1.5458 1.1073 1.1074 1.5429 1.1077 1.108 1.1052 1.105 1.1048 1.1048 1.4995 1.4997 1.4166 1.4025 1.4025 1.4198 1.0945 1.4197 1.0945 1.5269 1.11 1.1072 1.5326 1.1026 1.1065 1.4179 1.0953 1.0952 1.1031 1.1032 1.1061 1.104 1.1044 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 2 2 2 3 3 4 1 1 12 12 14 9 9 9 10 10 26 8 8 8 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 7 7 7 10 10 34 1 1 1 11 11 36 5 5 7 6 6 7 14 14 17 15 15 16 16 16 22 17 17 23 2 2 2 24 24 40 3 3 3 25 25 42 18 18 23 19 19 22 20 20 20 46 46 47 21 21 21 49 49 50 1 1 1 1 1 1 2 3 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 3 4 13 4 13 13 20 21 14 15 15 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 7 16 16 7 17 17 17 18 18 16 19 19 22 38 38 23 39 39 24 40 41 40 41 41 25 42 43 42 43 43 23 44 44 22 45 45 46 47 48 47 48 48 49 50 51 50 51 51 105.2716 110.3754 106.3473 115.2652 100.268 118.0633 119.6991 117.6253 123.8944 124.0863 112.0022 112.561 109.2769 109.2649 109.6168 109.4205 106.5179 112.6163 109.2276 109.3242 109.5563 109.4631 106.4644 111.7405 109.8512 109.6922 109.1118 108.9564 107.3826 111.6557 109.6508 109.6147 109.4247 109.8916 106.4664 112.5785 107.4735 107.3493 110.0558 110.2692 108.9941 112.4836 105.7618 107.2567 111.2463 111.9261 107.8327 124.9377 129.4653 105.5964 124.9713 129.4675 105.5607 108.4087 130.146 121.4452 108.431 130.1069 121.462 117.5509 120.806 121.6431 117.5484 120.8078 121.6438 106.3946 109.22 109.5481 111.0407 111.7454 108.84 112.065 103.3166 108.702 111.8797 111.0749 109.4922 121.0005 119.6417 119.3578 120.993 119.6541 119.3528 110.4328 110.5267 110.2594 108.2339 108.7197 108.6073 110.9486 110.9329 109.7222 108.8164 108.0968 108.2372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 3 4 13 2 4 13 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 14 14 14 15 15 15 12 12 15 15 12 12 14 14 10 10 10 26 26 26 27 27 27 9 9 9 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 5 5 7 7 6 6 7 7 14 14 18 18 14 14 17 17 15 15 16 16 16 16 38 38 17 17 39 39 2 2 2 40 40 40 41 41 41 3 3 3 42 42 42 43 43 43 18 18 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 7 7 7 7 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 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 2 2 2 3 3 3 13 13 13 13 13 13 13 13 13 20 20 20 21 21 21 12 12 12 12 12 12 14 14 14 14 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 23 23 23 20 20 20 21 21 21 11 36 37 11 36 37 11 36 37 24 40 41 25 42 43 10 34 35 10 34 35 5 16 5 16 6 17 6 17 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 7 34 35 7 34 35 7 34 35 1 36 37 1 36 37 1 36 37 17 18 17 18 16 19 16 19 15 19 15 19 22 38 22 38 23 39 23 39 23 44 23 44 22 45 22 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 19 45 19 -46.2771 -171.2625 59.5449 -94.4668 27.4003 155.292 61.6532 -176.7237 -61.8335 171.0492 -67.3277 47.5625 -62.9267 58.6964 173.5865 167.1479 -72.9241 46.1992 79.25 -160.1418 -43.9014 86.9304 -34.4197 -151.5375 -91.4467 147.2032 30.0854 1.4001 -178.8716 179.9505 -0.3212 -1.367 178.8806 -179.9141 0.3335 -179.1168 -57.156 58.9727 58.8476 -179.1916 -63.0629 -57.3396 64.6212 -179.2501 179.5172 -59.2363 58.5754 -58.6397 62.6068 -179.5814 57.8283 179.0749 -63.1134 179.3987 -59.1528 57.3844 57.6241 179.0726 -64.3902 -58.7694 62.6791 179.2163 -178.5074 -58.6405 61.6361 59.8185 179.6855 -60.0379 -57.1389 62.7281 -176.9953 177.0582 58.6115 -62.0987 55.4789 -62.9679 176.322 -61.087 -179.5338 59.7561 179.8876 0.0098 0.176 -179.7017 -179.947 -0.069 -0.2098 179.6682 0.021 -179.8696 179.9114 0.0208 179.892 -0.0577 0.028 -179.9217 -179.9172 0.0524 -0.0529 179.9167 -0.0434 179.9756 179.9058 -0.0752 0.0371 -179.9674 -179.9323 0.0632 -61.394 58.3437 178.4351 179.8657 -60.3965 59.6948 58.1342 177.8719 -62.0367 -65.0874 55.9912 175.534 179.4065 -59.515 60.0279 56.7152 177.7937 -62.6634 0.0111 -179.9844 179.9921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.17006099999975 AuxInfo=1/0/N:24,25,20,21,8,9,22,23,10,11,18,19,12,13,16,17,14,15,7,5,6,4,2,3,1/E:(1,2)(3,4)(7,8)(11,12)(15,16)(17,18)(20,21)(23,24)/CRV:7.3,8.3,11.3,12.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1,25.4/rA:51P4OOO1O1O1NCCCCCCC3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;s8;s8;s9;s7s10;s1s11;s5s7;s6s7;s14;s15s16;s16;s17;s2;s3;s18;s19s22;s20;s21;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5988147 0.0467849 0.0452515 -18.72136 -14.04711 -10.02595 -10.02584 -9.95586 -9.95029 -9.94281 -9.93883 -9.93856 -9.93450 -9.93443 -9.93326 -9.93288 -9.91602 -9.90577 -9.89986 -9.89910 -9.89787 -9.88847 -9.88671 -6.45322 -4.66992 -4.66943 -4.66636 -1.01227 -1.00205 -0.99516 -0.94377 -0.90733 -0.88235 -0.81441 -0.75187 -0.73803 -0.71418 -0.71141 -0.69653 -0.68710 -0.66377 -0.62090 -0.61403 -0.59043 -0.57220 -0.56820 -0.56075 -0.54259 -0.53145 -0.51900 -0.50725 -0.47590 -0.47180 -0.45574 -0.44577 -0.44186 -0.43688 -0.43403 -0.42818 -0.41823 -0.41449 -0.40855 -0.40556 -0.39279 -0.38940 -0.38604 -0.38038 -0.37492 -0.37384 -0.37223 -0.36598 -0.35654 -0.34763 -0.34684 -0.34551 -0.33766 -0.33650 -0.33056 -0.32759 -0.32563 -0.32063 -0.30508 -0.30170 -0.29879 -0.29621 -0.28768 -0.28111 -0.26163 -0.25945 -0.25193 -0.25013 -0.24618 -0.24067 -0.23724 -0.23188 -0.22710 -0.11490 -0.07486 -0.01599 0.01525 0.02291 0.04217 0.06368 0.06614 0.07209 0.07555 0.08187 0.08517 0.08676 0.09869 0.10419 0.10508 0.10721 0.10779 0.11571 0.11661 0.12181 0.12284 0.12692 0.12975 0.13839 0.13966 0.14195 0.14784 0.15178 0.15526 0.15943 0.16864 0.17113 0.17521 0.17747 0.18535 0.18825 0.18956 0.19101 0.19351 0.19410 0.19746 0.20025 0.21002 0.21395 0.21643 0.21876 0.22387 0.22861 0.23092 0.24470 0.24846 0.25000 0.25300 0.26880 0.26930 0.27247 0.27432 0.28473 0.28619 0.28792 0.28964 0.29393 0.29911 0.30013 0.31033 0.31535 0.31961 0.32146 0.32255 0.33227 0.33603 0.34324 0.34639 0.34807 0.35250 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0.01972 0.00744 0.00094 0.00664 -0.01387 -0.01235 0.01369 0.02196 0.04734 0.00790 0.06365 -0.04813 0.01755 -0.02842 0.00544 -0.01955 0.00982 -0.02652 -0.00965 0.01672 -0.03105 0.12102 -0.06590 -0.04162 0.05325 0.04188 -0.04581 -0.00831 0.00850 0.00823 -0.00690 0.00051 0.00777 0.00555 -0.00014 0.05002 -0.07021 -0.03015 -0.04341 0.01647 -0.00502 -0.00039 0.00003 0.00086 -0.00002 0.09302 -0.00967 -0.15656 -0.06819 0.01457 -0.22717 -0.01590 -0.24587 0.03689 -0.12345 -0.10522 0.08004 0.05404 -0.03361 0.00605 -0.09842 -0.32103 0.13757 0.05370 0.11314 -0.03242 -0.51004 0.24482 -0.20200 0.12043 0.23922 0.16940 -0.41915 -0.15722 0.30663 1.47147 0.22668 0.47205 -0.51956 -0.92659 -0.62477 0.19696 0.18988 -0.38691 0.30705 -0.13221 0.35222 -0.00311 0.00428 0.02387 -0.07600 0.09083 0.07534 0.07520 0.05044 0.04604 -0.01558 -0.01374 -0.09316 -0.03772 -0.05090 0.11023 0.12462 0.16175 -0.18838 0.11498 0.07918 -0.12436 0.00299 0.08662 0.25654 -0.12030 0.08053 0.04231 -0.07013 -0.00338 0.06244 0.00593 -0.12031 -0.00526 -0.06345 0.19558 0.08786 0.14528 0.11251 -0.20578 0.08071 0.65347 -0.33902 0.00989 0.06990 -0.28689 -0.33005 0.20553 -0.59447 0.46620 0.34220 -0.32237 -0.10672 -0.14953 -0.00968 -0.65221 0.19282 0.29779 0.17966 -0.58453 -0.07522 0.05769 -0.37787 -0.62261 -0.13375 -0.01176 -0.21061 -0.13005 -0.43828 -0.04577 -0.05965 -0.05976 -0.10707 0.14625 -0.02606 -0.36685 -0.02749 0.13691 -0.07245 -0.39535 0.02798 0.20774 0.26648 0.26290 -0.44932 -0.38147 -0.52508 0.67470 0.02802 -0.13190 0.08911 -0.16191 -0.05073 0.38613 0.45239 0.04037 -0.02727 -0.06236 -0.07261 -0.04849 0.00452 -0.03085 0.07827 0.07774 0.17229 0.03987 0.24303 0.06450 -0.52616 -0.69399 0.58382 -1.15552 0.09298 1.75346 1.19799 -0.06162 0.08122 0.07446 -0.28645 1.39214 0.03719 0.07269 -0.20877 0.08858 -0.07549 0.00407 0.00843 0.05460 -0.30962 0.63570 0.24832 -0.06246 -0.01215 0.01119 -0.38099 0.09752 0.00272 0.00210 -0.14740 0.07631 0.16879 0.19140 -0.07240 -0.00479 0.00877 -0.06283 -0.01729 -0.06380 0.00637 -0.00170 -0.00335 0.00010 -0.00494 -0.12341 -0.03991 -0.03156 -0.00302 0.01594 0.00358 -0.00279 0.00001 -0.00079 -0.01538 0.00053 -0.00038 -0.00167 0.02245 -0.01497 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 1 2.9876 -0.8849 4.5725 5.5332 -125.0959 -161.5109 -164.8224 10.0056 -12.7581 5.7485 25.3805 -11.0345 -14.3460 10.0056 -12.7581 5.7485 448.2951 -17.5426 2.3204 42.7609 -20.7970 221.8744 94.2445 -34.5913 5.4086 -8.7439 -22954.1078 -1555.9357 -1033.2235 653.0679 -59.6614 438.4664 205.3992 315.7601 194.2170 -4757.3832 -4947.6341 -447.7865 91.9064 52.7467 116.4867 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.17006099999975 AuxInfo=1/0/N:24,25,20,21,8,9,22,23,10,11,18,19,12,13,16,17,14,15,7,5,6,4,2,3,1/E:(1,2)(3,4)(7,8)(11,12)(15,16)(17,18)(20,21)(23,24)/CRV:7.3,8.3,11.3,12.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1,25.4/rA:51P4OOO1O1O1NCCCCCCC3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;s8;s8;s9;s7s10;s1s11;s5s7;s6s7;s14;s15s16;s16;s17;s2;s3;s18;s19s22;s20;s21;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5612192 0.0449196 0.0433506 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= 283 283 283 283 283 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 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= 21321 NPrTT= 106632 LenC2= 14601 LenP2D= 43876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.80D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 282 282 282 282 283 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1471.35113179366 -1471.13191174565 0.219220048010 -1471.83453380974 -0.702622064095 -1471.95971301378 -0.125179204038 -1472.09346695961 -0.133753945830 -1472.10527930924 -0.011812349630 -1472.10615940425 -0.000880095006 -1472.10629341647 -0.000134012221 -1472.10631909686 -0.000025680391 -1472.10608933958 0.000229757280 -1472.10608968155 -0.000000341972 -1472.10608936009 0.000000321464 -1472.10609233128 -0.000002971197 -1472.10609243218 -0.000000100894 -1472.10609243608 -0.000000003900 -1472.10609243638 -0.000000000304 -1472.10609243646 -0.000000000080 -1472.10609243639 0.000000000070 -1472.10609244 18 1.466972592044e+03 -7.903292832944e+03 2.737883926949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 939524096 MDV= 939326475 LenX= 939326475 LenY= 939229934 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.17539491e+00 -3.48134288e-01 1.79897770e+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 15 8 8 8 8 8 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 0.062567329 -0.010299808 0.079406849 -0.003363669 -0.025416161 -0.009236841 -0.003231119 0.009537435 0.022428415 -0.034663847 0.051780047 -0.107926995 -0.034678782 -0.062179061 0.035165895 -0.014161167 0.056310140 -0.054065723 0.000081839 -0.000858606 -0.002208933 0.001045750 0.001614445 0.002009982 -0.001851226 -0.000824624 -0.003620726 0.000766482 -0.000321223 0.000137084 0.009987313 -0.001823807 -0.003763392 0.009252457 -0.002174841 -0.001234586 -0.000394923 0.003653425 -0.000723839 0.030864154 0.063649691 -0.039782618 0.009656211 -0.060068197 0.053428076 -0.013415065 0.007743863 -0.012963813 -0.016598724 -0.011196907 0.001389162 0.008645263 -0.007445582 0.010733804 0.011699278 0.010176937 -0.002557043 0.000321348 -0.017333201 0.004358665 -0.014989608 0.013652416 0.014965634 0.002312457 -0.012671895 0.011777208 0.006839821 0.013851396 -0.008242984 -0.001025101 -0.006860661 -0.000122285 -0.006839723 -0.005984256 -0.004284194 0.000092338 0.001279710 -0.000294147 -0.000164626 -0.001185116 0.001175807 0.000010921 -0.002015545 0.001302535 0.000335576 0.001303805 -0.001116053 0.000276827 -0.000137840 -0.002333609 -0.000080236 -0.001883815 -0.001360619 -0.001551609 -0.000316287 0.003220649 -0.000716177 0.002025429 0.001288797 0.001913986 0.005119982 0.001801561 0.001952497 -0.000984318 0.006132845 -0.004700501 -0.002553724 -0.003424352 -0.004363506 -0.003789365 -0.001981042 -0.001048520 -0.002237614 0.001331943 -0.000313225 0.001998087 -0.001848422 0.000096941 -0.001913698 0.004635004 0.002136410 -0.000500569 -0.000694565 -0.006371221 -0.000623070 -0.004970682 -0.000067384 -0.001463514 0.001038927 0.002605315 -0.000156910 0.001451356 0.002762317 0.000839528 0.000704670 -0.003671185 0.002831794 0.001307091 0.003344225 -0.000369596 -0.001145605 0.001070250 -0.004393174 0.006047525 0.002248411 0.000399256 -0.003592124 0.001051019 -0.000645812 0.005445575 -0.005675591 0.002861412 0.000810134 0.107926995 0.019256030 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1472.14399671244 -1472.14401526892 -0.000018556486 -1472.14401511410 0.000000154820 -1472.14401534673 -0.000000232631 -1472.14401536519 -0.000000018457 -1472.14401537291 -0.000000007721 -1472.14401537345 -0.000000000541 -1472.14401537353 -0.000000000080 -1472.14401537351 0.000000000024 -1472.14401537 9 1.465516360885e+03 -7.806564516615e+03 2.690531692334e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 939524096 MDV= 939326475 LenX= 939326475 LenY= 939229934 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.477617 -18.781429 -18.777824 -18.773058 -18.772942 -18.730473 -14.059723 -10.030223 -10.030142 -9.956430 -9.951246 -9.944791 -9.944660 -9.944366 -9.940553 -9.940442 -9.939435 -9.939143 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110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 0.74222 1.22733 0.95372 1.02660 1.02497 0.24159 1.83285 1.82966 1.83273 0.16427 0.16567 0.16493 0.60984 0.55779 0.58637 0.35107 0.24051 0.12786 1.13233 0.85942 0.92697 0.97114 1.30244 1.04778 1.09822 0.51746 0.29208 0.36068 1.13232 0.85945 0.92756 0.95146 1.02932 1.27391 1.14803 0.27773 0.49736 0.43301 1.13251 0.85915 0.95431 0.99714 1.17693 1.16237 1.06519 0.46825 0.45044 0.35557 1.13244 0.85921 0.97468 0.83217 1.23071 1.06150 1.11902 0.35489 0.25443 0.34289 1.13244 0.85921 0.97506 0.83176 1.26926 1.09476 1.04670 0.39454 0.28453 0.27185 1.15929 0.83093 0.82577 0.72907 0.98402 1.02582 1.04879 0.18178 0.19750 0.26949 1.17427 0.81422 0.72276 0.62100 0.86289 0.90898 0.89414 0.04766 0.17691 0.15213 1.17429 0.81419 0.72361 0.61885 0.86041 0.90884 0.89108 0.04898 0.18336 0.15226 1.17428 0.81419 0.72572 0.61308 0.86181 0.91131 0.89352 0.04403 0.18762 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0.51255 0.91793 0.86591 0.82906 0.14881 0.09869 0.09485 1.17421 0.81431 0.72731 0.68115 0.91358 0.88109 0.93267 0.19949 0.13986 0.22096 1.17420 0.81438 0.72863 0.66967 0.91050 0.88701 0.93602 0.17994 0.14065 0.22639 0.51361 0.27960 0.51410 0.28401 0.51486 0.28642 0.51443 0.27985 0.51307 0.26289 0.51287 0.25916 0.50935 0.25461 0.51111 0.27044 0.50701 0.25791 0.50583 0.25578 0.50276 0.21634 0.50482 0.23674 0.51328 0.21740 0.51316 0.21719 0.51762 0.27220 0.51141 0.25215 0.51400 0.26823 0.50953 0.24641 0.51644 0.24304 0.51640 0.24291 0.51252 0.25416 0.50844 0.25203 0.51238 0.28008 0.50994 0.23575 0.51252 0.27095 0.51095 0.26768 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 P O O O O O 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 1.320018 -0.508510 -0.530141 -0.621861 -0.161933 -0.160100 -0.252477 -0.374965 -0.375881 -0.381931 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0.221613 0.239554 0.238882 0.239065 0.232813 0.233100 0.204490 0.253071 0.214806 0.215095 0.00000 1.27555920e+00 -3.25228034e-01 1.88963552e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2421 -0.8266 4.8030 5.8535 -121.9554 -161.3280 -165.6685 9.0867 -14.4817 5.7858 27.6952 -11.6774 -16.0179 9.0867 -14.4817 5.7858 469.4658 -18.1269 1.4544 23.4344 1.3503 235.1525 90.5427 -36.2985 8.9565 -4.7851 -23526.2377 -1733.0522 -1002.8721 468.4878 -35.8821 400.4823 197.2891 354.6869 184.2682 -4876.0227 -5159.5966 -472.2288 84.5262 54.0928 108.5029 0 -1472.1440154 5.572E-9 4.441E-6 20.5907299,-8.6818384,-11.9088915,6.7557285,-10.7667959,4.3016323 C01 [X(C18H26N1O5P1)] 1.2755592 -0.325228 1.8896355 @ -0.000004748 0.000021894 0.000005517 0.000001166 -0.000019357 0.000005193 -0.000003204 -0.000013910 -0.000007762 -0.000002778 -0.000004511 0.000007791 -0.000004198 -0.000009627 0.000005796 -0.000004811 0.000010275 -0.000009405 -0.000001630 -0.000007015 0.000003076 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-0.000003559 0.000001482 0.000002039 0.000000464 -0.000000025 0.000000472 -0.000000817 0.000002151 0.000001536 0.000001122 0.000000693 0.000000932 -0.000002410 -0.000001190 0.000000471 -0.000004562 0.000000587 0.000000992 0.000007734 0.000001271 0.000001081 -0.000001000 -0.000000322 0.000000801 0.000001605 -0.000000015 -0.000001720 0.000001105 0.000001325 0.000001994 -0.000003796 0.000000087 0.000000570 -0.000003918 0.000000025 -0.000002298 0.000004407 0.000000621 0.000000610 0.000002073 0.000001073 -0.000000718 0.000003734 -0.000000060 -0.000000147 0.000003781 0.000001884 -0.000000285 0.000003244 -0.000001152 -0.000000063 0.000005334 341.17006099999975 AuxInfo=1/0/N:24,25,20,21,8,9,22,23,10,11,18,19,12,13,16,17,14,15,7,5,6,4,2,3,1/E:(1,2)(3,4)(7,8)(11,12)(15,16)(17,18)(20,21)(23,24)/CRV:7.3,8.3,11.3,12.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1,25.4/rA:51P4OOO1O1O1NCCCCCCC3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;s8;s8;s9;s7s10;s1s11;s5s7;s6s7;s14;s15s16;s16;s17;s2;s3;s18;s19s22;s20;s21;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000256580 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C18H26NO5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 341.17006099999975 0 1 AuxInfo=1/0/N:24,25,20,21,8,9,22,23,10,11,18,19,12,13,16,17,14,15,7,5,6,4,2,3,1/E:(1,2)(3,4)(7,8)(11,12)(15,16)(17,18)(20,21)(23,24)/CRV:7.3,8.3,11.3,12.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1,25.4/rA:51P4OOO1O1O1NCCCCCCC3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;s8;s8;s9;s7s10;s1s11;s5s7;s6s7;s14;s15s16;s16;s17;s2;s3;s18;s19s22;s20;s21;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17483.inp" -scrdir="/scratch/" chk=000256580-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 000256580 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 31 16 16 16 16 16 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 30.9737634 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 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000238 0.000055 0.085678 0.024212 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.303391e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2178.3724918284 310 716 310 98 98 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 C18H26NO5P 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 0 341.17006099999975 AuxInfo=1/0/N:24,25,20,21,8,9,22,23,10,11,18,19,12,13,16,17,14,15,7,5,6,4,2,3,1/E:(1,2)(3,4)(7,8)(11,12)(15,16)(17,18)(20,21)(23,24)/CRV:7.3,8.3,11.3,12.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1,25.4/rA:51P4OOO1O1O1NCCCCCCC3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;s8;s8;s9;s7s10;s1s11;s5s7;s6s7;s14;s15s16;s16;s17;s2;s3;s18;s19s22;s20;s21;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5612193 0.0449196 0.0433506 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= 21321 NPrTT= 106632 LenC2= 14601 LenP2D= 43876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.80D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 282 282 283 283 283 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1471.37755896618 -1470.85101358430 0.526545381882 -1471.72637449259 -0.875360908291 -1471.79363958377 -0.067265091180 -1472.08484469021 -0.291205106443 -1472.13033671365 -0.045492023441 -1472.14228998947 -0.011953275812 -1472.14376992706 -0.001479937596 -1472.14383368575 -0.000063758685 -1472.14386795136 -0.000034265609 -1472.14392260826 -0.000054656906 -1472.14392265520 -0.000000046934 -1472.14392287530 -0.000000220108 -1472.14392510431 -0.000002229009 -1472.14392543814 -0.000000333830 -1472.14392545061 -0.000000012464 -1472.14392545094 -0.000000000329 -1472.14392545110 -0.000000000161 -1472.14392545115 -0.000000000053 -1472.14392545 19 1.465516708783e+03 -7.806565105807e+03 2.690531979745e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311188 IEndB= 311188 NGot= 939524096 MDV= 939325959 LenX= 939325959 LenY= 939229418 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= 939523272 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= 570000000 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= 2.08D-14 1.00D-09 XBig12= 5.46D+02 1.52D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 3.70D+02 5.24D+00. 153 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 1.00D+00 1.10D-01. 153 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 5.04D-04 2.88D-03. 93 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 4.11D-08 2.73D-05. 10 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 4.31D-12 2.09D-07. 2 vectors produced by pass 6 Test12= 2.08D-14 1.00D-09 XBig12= 1.70D-15 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 717 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.388 4.586 241.307 -27.914 13.663 171.240 453.618 17.969 541.809 -68.188 69.981 322.313 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5756.300S 2018-02-23T23:56:45.000+01:00 -76.47761 -18.78142 -18.77781 -18.77306 -18.77295 -18.73046 -14.05973 -10.03022 -10.03014 -9.95642 -9.95125 -9.94479 -9.94466 -9.94437 -9.94056 -9.94045 -9.93944 -9.93915 -9.92609 -9.91086 -9.90400 -9.90355 -9.90215 -9.89271 -9.88895 -6.44893 -4.66616 -4.66541 -4.66309 -0.98947 -0.97167 -0.95030 -0.91543 -0.88973 -0.86417 -0.81293 -0.75198 -0.73951 -0.71227 -0.71061 -0.69104 -0.68254 -0.66676 -0.62484 -0.62181 -0.58742 -0.57034 -0.56520 -0.56222 -0.54741 -0.53054 -0.51870 -0.50596 -0.47756 -0.45831 -0.45679 -0.44358 -0.43763 -0.43515 -0.43148 -0.42353 -0.41924 -0.41470 -0.41050 -0.40349 -0.38963 -0.38679 -0.38134 -0.37774 -0.37412 -0.37060 -0.36652 -0.35941 -0.35299 -0.35024 -0.34552 -0.34284 -0.33662 -0.33588 -0.33084 -0.32751 -0.32480 -0.32016 -0.30334 -0.30272 -0.30027 -0.29489 -0.28963 -0.27514 -0.26072 -0.25889 -0.24743 -0.24424 -0.23983 -0.23884 -0.22865 -0.22734 -0.22326 -0.12537 -0.08078 -0.02556 -0.02485 0.01054 0.01290 0.04169 0.05764 0.06860 0.07271 0.07677 0.08189 0.08410 0.09545 0.09880 0.10063 0.10348 0.10624 0.10847 0.11622 0.11690 0.11946 0.12274 0.12647 0.13029 0.13737 0.14052 0.14331 0.14996 0.15206 0.15910 0.16270 0.16601 0.16954 0.17539 0.17979 0.18173 0.18392 0.18521 0.18770 0.18819 0.18907 0.19318 0.20167 0.20364 0.21012 0.21345 0.21762 0.22114 0.22481 0.23842 0.24465 0.24677 0.24818 0.26363 0.26616 0.26976 0.27394 0.27532 0.27975 0.28110 0.28626 0.28841 0.29357 0.29594 0.30122 0.30737 0.31027 0.31274 0.31779 0.32127 0.32557 0.33508 0.33890 0.34181 0.34752 0.35043 0.35287 0.36082 0.36470 0.37728 0.38161 0.38968 0.39872 0.40647 0.41579 0.41892 0.42710 0.43032 0.43257 0.43331 0.43673 0.43945 0.44978 0.45879 0.46436 0.48164 0.49800 0.50292 0.50404 0.50786 0.52514 0.53860 0.54346 0.54927 0.55494 0.56367 0.59354 0.59834 0.60898 0.62770 0.63689 0.66178 0.66396 0.66610 0.68370 0.70993 0.73112 0.74143 0.74548 0.77117 0.77584 0.78365 0.78999 0.79648 0.81044 0.81510 0.83217 0.83694 0.85746 0.87632 0.88285 0.88741 0.89464 0.89908 0.90552 0.92253 0.93580 0.94236 0.94744 0.96435 0.97733 0.98106 0.98569 0.98932 1.00205 1.01092 1.02261 1.02848 1.04518 1.05513 1.06063 1.06612 1.07874 1.08117 1.08635 1.09031 1.09627 1.09824 1.12348 1.14106 1.14797 1.15438 1.15758 1.17325 1.17644 1.18006 1.19269 1.19848 1.23653 1.25165 1.27312 1.28731 1.32308 1.34859 1.43542 1.45033 1.53907 1.54582 1.59050 1.66692 1.71831 1.74367 4.68102 4.74065 4.82404 6.30824 22.25026 22.46253 22.47546 22.48975 22.49191 22.54328 22.54849 22.55565 22.56415 22.59146 22.61649 22.62151 22.63012 22.65993 22.66607 22.66665 22.67310 22.76557 31.48939 41.45835 41.50630 41.52721 41.54871 41.55373 166.68130 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 P O O O O O 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 1.284324 -0.506997 -0.528452 -0.626802 -0.201307 -0.198942 -0.218335 -0.372753 -0.367917 -0.376028 -0.315320 -0.371820 -0.798981 0.082630 0.082734 0.180890 0.178479 -0.354528 -0.353746 -0.219178 -0.254680 -0.211625 -0.211527 -0.661261 -0.651967 0.206022 0.200227 0.196084 0.203771 0.222935 0.223012 0.233918 0.216758 0.238871 0.242064 0.288284 0.262071 0.269571 0.270035 0.200569 0.226669 0.221618 0.239521 0.238889 0.239071 0.232810 0.233088 0.204479 0.252962 0.214746 0.215068 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 P O O O O O N C C C C C C C C C C C C C C C C C C 1.284324 -0.506997 -0.528452 -0.626802 -0.201307 -0.198942 -0.218335 0.033495 0.031938 0.069919 0.135357 0.109115 -0.248626 0.082630 0.082734 0.180890 0.178479 -0.084957 -0.083711 0.208060 0.206460 0.027263 0.027543 0.009116 0.030808 0.00000 -1.23137862e+00 9.93092575e-01 1.67325425e+00 3.22387913e+02 4.58567368e+00 2.41307238e+02 -2.79143180e+01 1.36633794e+01 1.71239739e+02 -12.0778 -6.5515 -3.8051 -0.0013 -0.0010 -0.0003 6.7662 11.1658 14.7486 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 3.6940 9.9711 14.1526 16.9297 28.6553 38.0422 44.4756 55.2979 62.7820 68.8694 83.8015 99.2325 108.2651 120.2686 127.5208 135.1428 137.8993 164.7111 167.5578 187.9065 221.5820 226.4607 229.9393 243.9269 252.5912 261.3548 283.2614 306.3684 329.7778 337.4242 378.6141 392.3619 406.8858 415.6766 449.5562 456.4403 473.6902 523.1375 540.9656 598.0771 606.2615 659.3162 659.3475 676.4682 699.5574 716.5905 731.8669 735.4821 743.9302 773.3890 785.3488 796.1395 802.2594 811.3370 830.3861 859.3746 870.5100 881.3604 906.8489 946.0226 955.0955 974.5966 997.7873 1006.3997 1010.9880 1017.0090 1019.6282 1024.1792 1027.5669 1041.5125 1066.0613 1072.5795 1075.0644 1079.0790 1091.9610 1094.7718 1106.6161 1130.3683 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