Gaussian 09 GINC-KIMIK2027 CBGUSER 000134130 EM64L-G09RevD.01 7-Jul-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 310.2408999999998 0 1 AuxInfo=1/0/N:11,10,25,23,24,18,21,22,15,19,13,6,12,8,14,7,5,20,9,17,16,4,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,18.3,19.3,20.3/rA:54OONCCCCCC3CCCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s4;s4;s5;s3;s12;s9;s9;s1s13;s2s14;s15;s17s18;s16;s20;s20;s21;s22;s23s24;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s19;s1;s2;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3480.inp" -scrdir="/scratch/" chk=000134130.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 000134130 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 16 48 17 49 7 8 12 5 6 9 10 7 11 26 8 27 28 29 30 31 32 14 15 33 34 35 36 37 38 13 39 40 16 41 42 17 43 18 44 20 45 19 19 46 47 21 22 23 50 24 51 25 52 25 53 54 1.4289 0.9726 1.3609 0.9727 1.4675 1.4656 1.4626 1.5738 1.5585 1.5469 1.5549 1.5467 1.5427 1.0984 1.5343 1.0982 1.0982 1.0979 1.0972 1.0966 1.0939 1.3898 1.39 1.0958 1.0972 1.0933 1.0959 1.094 1.0939 1.5289 1.0952 1.0985 1.5341 1.1 1.0954 1.395 1.0862 1.3946 1.0832 1.5117 1.0961 1.3949 1.3949 1.0863 1.0867 1.3849 1.385 1.3949 1.0851 1.3948 1.0858 1.3948 1.0861 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 16 17 7 7 8 5 5 5 6 6 9 4 4 4 7 7 11 4 4 4 8 8 27 3 3 3 5 5 29 3 3 3 6 6 31 4 4 14 4 4 4 33 33 34 5 5 5 36 36 37 3 3 3 13 13 39 12 12 12 16 16 41 9 9 17 9 9 18 1 1 1 13 13 20 2 2 14 15 15 19 17 17 18 16 16 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 4 4 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 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 48 49 8 12 12 6 9 10 9 10 10 7 11 26 11 26 26 8 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 14 15 15 33 34 35 34 35 35 36 37 38 37 38 38 13 39 40 39 40 40 16 41 42 41 42 42 17 43 43 18 44 44 13 20 45 20 45 45 14 19 19 19 46 46 18 47 47 21 22 22 23 50 50 24 51 51 25 52 52 25 53 53 24 54 54 107.5484 108.905 111.1613 110.6457 110.5603 107.7336 111.6869 110.0348 113.4394 108.0298 105.8413 111.5019 113.3758 109.0906 109.1638 106.8439 106.5425 114.1231 110.3203 110.3889 106.7476 108.2403 106.6924 111.8714 109.4248 110.8898 108.3131 110.0774 106.0614 111.7464 111.3896 111.7405 110.4027 104.3569 106.8852 119.6432 119.6362 120.7205 112.1555 110.9293 112.8616 107.3719 106.2722 106.9047 110.3775 112.4454 111.5686 107.5411 106.7142 107.9384 110.187 111.0012 110.6153 110.4555 108.5229 105.9536 112.9973 107.3427 113.2485 108.3179 111.1961 103.0607 119.6387 121.4868 118.8734 119.6442 123.6858 116.667 108.2088 107.6035 106.0029 113.7069 111.4611 109.4863 120.0186 119.9878 119.9936 120.0008 120.0475 119.9516 120.0021 120.7225 119.2754 119.2716 119.2786 121.4499 119.2805 121.6169 119.0956 119.2676 122.3321 118.3919 119.9935 119.9952 120.0111 120.0039 120.0219 119.9738 120.0046 119.999 119.9964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 48 48 48 49 49 8 8 8 12 12 12 7 7 7 12 12 12 7 7 7 8 8 8 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 6 6 10 10 5 5 5 6 6 6 9 9 9 4 4 4 11 11 11 26 26 26 4 4 4 7 7 7 26 26 26 4 4 4 27 27 27 28 28 28 4 4 15 15 4 4 14 14 3 3 3 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 9 9 43 43 9 9 44 44 1 1 13 13 45 45 2 2 14 14 15 15 46 46 16 16 22 22 16 16 21 21 20 20 50 50 20 20 51 51 21 21 52 52 22 22 53 53 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 16 16 16 17 17 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 13 20 45 14 19 5 29 30 5 29 30 6 31 32 6 31 32 13 39 40 13 39 40 7 11 26 7 11 26 7 11 26 8 27 28 8 27 28 8 27 28 14 15 14 15 14 15 33 34 35 33 34 35 33 34 35 3 29 30 3 29 30 3 29 30 36 37 38 36 37 38 36 37 38 3 31 32 3 31 32 3 31 32 17 43 17 43 18 44 18 44 16 41 42 16 41 42 16 41 42 1 20 45 1 20 45 1 20 45 2 19 2 19 19 46 19 46 21 22 21 22 21 22 18 47 18 47 17 47 17 47 23 50 23 50 24 51 24 51 25 52 25 52 25 53 25 53 24 54 24 54 23 54 23 54 60.3473 -176.3942 -59.3243 179.9854 0.0129 -60.1188 179.8433 63.1897 176.6319 56.594 -60.0597 57.715 -66.2945 174.2321 -178.9868 57.0038 -62.4696 -178.1161 -55.4329 61.8877 58.2875 -179.0293 -61.7087 -50.4332 73.2536 -168.2024 -175.6456 -51.9588 66.5853 67.1151 -169.1981 -50.6541 49.6597 -70.5065 171.8217 173.8199 53.6537 -64.0181 -69.1789 170.6548 52.9831 -57.9797 121.9806 -179.9644 -0.0041 61.7616 -118.2781 56.1058 176.1638 -63.895 173.4701 -66.4719 53.4693 -64.7138 55.3442 175.2854 57.4425 178.129 -66.3238 -68.5986 52.0879 167.6351 176.5569 -62.7566 52.7906 -178.3404 -58.2538 63.1876 -53.3844 66.7023 -171.8564 61.6546 -178.2588 -56.8175 -54.2739 70.2881 -175.187 67.8739 -167.5641 -53.0391 -177.6068 -53.0448 61.4801 179.9661 0.353 0.0062 -179.6068 -179.968 0.6785 -0.0082 -179.3617 60.603 179.9583 -66.9736 -62.4001 56.9553 170.0234 -178.1442 -58.7889 54.2792 -179.0151 61.5023 -62.8371 62.1938 -57.2888 178.3718 -50.3694 -169.852 65.8086 -179.9775 -0.005 -0.3544 179.6181 0.009 -179.857 179.407 -0.459 150.1933 -29.8206 -89.9805 90.0055 35.4171 -144.5968 179.9783 -0.0502 0.0058 179.9773 -0.0078 -179.9797 179.8582 -0.1136 179.9902 -0.9827 0.0045 179.0315 -179.9843 -1.057 0.0014 178.9287 -0.0081 179.8047 -179.0599 0.7529 -0.0037 179.761 -178.9734 0.7913 0.0059 -179.9874 -179.8068 0.1998 0.0 179.9934 -179.7648 0.2286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 322 324 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 54 54 54 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= 21736 NPrTT= 109423 LenC2= 18286 LenP2D= 56477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.46D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 322 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00224 0.00237 0.00313 0.00388 0.00518 0.00621 0.00720 0.00804 0.00985 0.01045 0.01628 0.01650 0.02064 0.02131 0.02155 0.02156 0.02157 0.02157 0.02158 0.02160 0.02163 0.02165 0.02177 0.02186 0.02195 0.02206 0.02213 0.02218 0.02257 0.02290 0.02322 0.03466 0.03656 0.03836 0.04277 0.04515 0.04689 0.04794 0.04818 0.04908 0.05144 0.05302 0.05339 0.05479 0.05513 0.05574 0.05587 0.05688 0.05783 0.05831 0.05973 0.07130 0.07954 0.08041 0.08362 0.08605 0.08767 0.09165 0.09459 0.09619 0.09962 0.12673 0.12874 0.13158 0.14392 0.14970 0.15317 0.15604 0.15992 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16007 0.16026 0.16067 0.16114 0.16186 0.16725 0.17699 0.17711 0.18181 0.19499 0.20433 0.21829 0.21999 0.22003 0.22467 0.23050 0.23535 0.23609 0.24399 0.24858 0.25375 0.25560 0.25882 0.26720 0.27362 0.27455 0.28118 0.28452 0.28899 0.29750 0.30401 0.31811 0.33603 0.33857 0.33863 0.33890 0.33899 0.33938 0.33993 0.34008 0.34093 0.34116 0.34143 0.34177 0.34218 0.34319 0.34350 0.34395 0.34479 0.34658 0.34979 0.35205 0.35251 0.35261 0.35267 0.35270 0.35293 0.35518 0.35550 0.35688 0.36626 0.38599 0.41533 0.42382 0.42461 0.42843 0.43025 0.45846 0.46193 0.46469 0.46514 0.47191 0.47231 0.47976 0.50148 0.51975 0.52783 0.52991 RFO step: Lambda=-8.26546990D-08. 1 2 0.00158373 0.00000088 0.00000041 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 2.79869 1.87234 2.66343 1.86935 2.80690 2.80154 2.80738 2.98824 2.94316 2.92586 2.95304 2.92966 2.92470 2.09830 2.91464 2.09108 2.09376 2.09228 2.11770 2.12064 2.08902 2.68007 2.68438 2.08764 2.08904 2.08480 2.09141 2.08595 2.08416 2.91505 2.08987 2.11999 2.93640 2.09228 2.09857 2.66317 2.06919 2.67075 2.06535 2.87588 2.09571 2.67549 2.66538 2.07090 2.07455 2.67780 2.67784 2.67131 2.07262 2.67007 2.06812 2.67253 2.07159 2.67405 2.07170 2.07136 1.89339 1.93236 1.92984 1.94269 1.97511 1.88380 1.93359 1.92167 1.95346 1.91238 1.85919 1.93108 1.98330 1.87800 1.92404 1.85835 1.88358 1.97862 1.91318 1.91841 1.88444 1.89232 1.87368 1.95427 1.88534 1.93831 1.89764 1.92205 1.86313 1.94298 1.93613 1.90251 1.92667 1.89376 1.85923 2.07668 2.14575 2.06020 1.93515 1.92388 1.95845 1.87784 1.87999 1.88578 1.91972 1.93911 1.94773 1.87709 1.88230 1.89559 1.98925 1.87380 1.94150 1.89556 1.89481 1.86433 1.99430 1.89490 1.92117 1.89373 1.89327 1.86178 2.11143 2.11888 2.05286 2.10724 2.10361 2.07234 1.90953 1.86657 1.92245 1.96863 1.88944 1.90729 2.03431 2.13949 2.10939 2.11158 2.08887 2.08274 2.06654 2.10985 2.10679 2.09586 2.10646 2.08051 2.10302 2.08061 2.09956 2.09976 2.07388 2.10906 2.09652 2.09148 2.09515 2.09998 2.09072 2.09246 2.08655 2.09818 2.09841 0.92753 3.06493 -1.14742 3.13865 -0.00348 -1.05134 -3.14033 1.10530 3.02080 0.93181 -1.10575 1.01314 -1.13974 3.10155 -3.07714 1.05317 -0.98872 -2.91330 -0.81322 1.22070 1.18388 -2.99922 -0.96530 -0.91118 1.26415 -2.93475 -3.05555 -0.88022 1.20406 1.17559 -2.93226 -0.84798 0.90794 -1.19897 3.02874 3.04011 0.93321 -1.12227 -1.18470 2.99158 0.93609 -0.94851 2.22974 -3.05196 0.12630 1.14138 -1.96355 1.03666 3.11416 -1.06641 3.10597 -1.09972 1.00290 -1.06093 1.01656 3.11918 1.01275 3.09452 -1.15300 -1.19593 0.88584 2.92150 3.04852 -1.15290 0.88277 3.05968 -1.14710 0.97130 -1.04439 1.03201 -3.13277 0.97858 3.05498 -1.10980 -0.97555 1.18271 -3.06916 1.14751 -2.97741 -0.94609 -3.11091 -0.95264 1.07868 -3.10817 0.03963 -0.00143 -3.13681 3.10467 -0.03836 -0.00059 3.13956 0.97778 3.09386 -1.15735 -1.11006 1.00603 3.03800 -3.13103 -1.01494 1.01703 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-0.00019 0.00002 0.00002 -0.00003 0.00016 0.00004 -0.00003 -0.00009 0.00003 0.00014 -0.00002 -0.00003 -0.00003 0.00005 0.00007 -0.00002 -0.00007 0.00000 0.00002 0.00000 0.00000 0.00012 -0.00007 0.00000 -0.00001 -0.00005 0.00001 -0.00004 0.00002 0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00006 -0.00003 -0.00005 0.00006 -0.00001 -0.00011 -0.00001 0.00003 0.00002 0.00002 0.00006 -0.00001 0.00002 -0.00001 0.00001 -0.00005 0.00004 0.00005 0.00002 -0.00011 -0.00001 0.00001 0.00003 0.00004 -0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00005 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00006 0.00007 0.00000 -0.00005 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00207 -0.00204 -0.00204 -0.00006 -0.00008 0.00028 0.00018 0.00025 0.00012 0.00003 0.00010 -0.00037 -0.00037 -0.00044 -0.00023 -0.00023 -0.00029 0.00095 0.00091 0.00092 0.00072 0.00068 0.00068 -0.00095 -0.00103 -0.00095 -0.00075 -0.00083 -0.00075 -0.00117 -0.00125 -0.00117 0.00092 0.00108 0.00100 0.00079 0.00095 0.00088 0.00101 0.00117 0.00110 0.00071 0.00029 0.00101 0.00058 0.00101 0.00058 0.00008 0.00010 0.00006 -0.00022 -0.00019 -0.00023 -0.00020 -0.00018 -0.00022 0.00034 0.00030 0.00034 0.00043 0.00039 0.00043 0.00024 0.00021 0.00024 -0.00001 -0.00005 -0.00003 -0.00027 -0.00031 -0.00029 -0.00004 -0.00008 -0.00006 -0.00023 -0.00020 -0.00025 -0.00036 -0.00032 -0.00038 -0.00025 -0.00021 -0.00027 -0.00038 -0.00039 0.00003 0.00001 0.00038 0.00047 -0.00005 0.00004 0.00030 0.00024 0.00032 0.00028 0.00022 0.00030 0.00028 0.00022 0.00030 0.00013 0.00008 0.00004 0.00021 0.00015 0.00011 0.00012 0.00006 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00005 0.00005 -0.00004 -0.00004 -0.00063 -0.00067 -0.00055 -0.00060 -0.00053 -0.00058 0.00003 0.00008 0.00000 0.00005 -0.00002 -0.00007 -0.00002 -0.00007 -0.00011 -0.00010 -0.00007 -0.00005 0.00013 0.00018 0.00009 0.00014 0.00000 -0.00004 -0.00001 -0.00005 -0.00004 -0.00011 -0.00009 -0.00016 0.00005 0.00008 0.00009 0.00012 -0.00003 -0.00005 0.00004 0.00001 2.79860 1.87235 2.66334 1.86933 2.80694 2.80155 2.80742 2.98828 2.94306 2.92585 2.95298 2.92953 2.92468 2.09828 2.91459 2.09106 2.09376 2.09227 2.11767 2.12061 2.08901 2.68011 2.68432 2.08760 2.08901 2.08477 2.09139 2.08596 2.08412 2.91507 2.08985 2.11992 2.93641 2.09223 2.09855 2.66314 2.06919 2.67069 2.06535 2.87584 2.09568 2.67551 2.66532 2.07089 2.07452 2.67779 2.67783 2.67127 2.07262 2.67002 2.06812 2.67250 2.07157 2.67402 2.07168 2.07134 1.89340 1.93235 1.93000 1.94269 1.97513 1.88357 1.93365 1.92175 1.95339 1.91227 1.85946 1.93082 1.98333 1.87798 1.92412 1.85848 1.88364 1.97843 1.91320 1.91843 1.88441 1.89248 1.87371 1.95424 1.88525 1.93834 1.89778 1.92202 1.86310 1.94295 1.93618 1.90258 1.92665 1.89369 1.85923 2.07670 2.14575 2.06020 1.93528 1.92381 1.95845 1.87783 1.87994 1.88579 1.91969 1.93913 1.94774 1.87707 1.88232 1.89559 1.98922 1.87386 1.94147 1.89551 1.89486 1.86432 1.99418 1.89490 1.92120 1.89375 1.89330 1.86184 2.11142 2.11890 2.05284 2.10725 2.10356 2.07238 1.90959 1.86659 1.92234 1.96862 1.88944 1.90732 2.03435 2.13947 2.10936 2.11159 2.08884 2.08276 2.06655 2.10981 2.10682 2.09587 2.10645 2.08052 2.10301 2.08054 2.09963 2.09975 2.07383 2.10912 2.09652 2.09147 2.09516 2.09998 2.09072 2.09246 2.08656 2.09818 2.09840 0.92546 3.06289 -1.14946 3.13860 -0.00355 -1.05106 -3.14015 1.10555 3.02093 0.93184 -1.10565 1.01276 -1.14011 3.10112 -3.07736 1.05295 -0.98901 -2.91235 -0.81231 1.22162 1.18460 -2.99855 -0.96462 -0.91214 1.26312 -2.93571 -3.05630 -0.88105 1.20331 1.17442 -2.93351 -0.84915 0.90885 -1.19789 3.02974 3.04091 0.93416 -1.12140 -1.18369 2.99275 0.93719 -0.94780 2.23003 -3.05094 0.12688 1.14239 -1.96297 1.03674 3.11425 -1.06635 3.10576 -1.09991 1.00267 -1.06114 1.01638 3.11896 1.01309 3.09482 -1.15266 -1.19551 0.88623 2.92193 3.04876 -1.15269 0.88301 3.05967 -1.14715 0.97127 -1.04466 1.03170 -3.13306 0.97854 3.05490 -1.10986 -0.97579 1.18252 -3.06941 1.14716 -2.97773 -0.94647 -3.11115 -0.95285 1.07841 -3.10854 0.03924 -0.00140 -3.13680 3.10505 -0.03790 -0.00063 3.13960 0.97807 3.09410 -1.15703 -1.10978 1.00625 3.03830 -3.13075 -1.01472 1.01734 -3.09771 1.11022 -1.00251 1.06881 -1.00644 -3.11917 -0.94745 -3.02269 1.14776 -3.13909 0.00305 -0.00347 3.13867 0.00107 -3.14150 -3.13919 0.00142 2.58293 -0.58731 -1.60016 1.51278 0.50236 -2.66788 3.13961 -0.00101 -0.00256 3.14000 0.00052 3.14115 -3.14009 0.00054 3.10483 -0.03882 -0.00853 3.13100 -3.10838 0.06650 0.00481 -3.10349 0.00464 3.13611 -3.13487 -0.00340 0.00281 -3.13111 3.11043 -0.02348 0.00303 3.13480 -3.12842 0.00335 -0.00674 -3.13851 3.12717 -0.00460 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000011 0.006948 0.001584 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.809036e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 16 48 17 49 7 8 12 5 6 9 10 7 11 26 8 27 28 29 30 31 32 14 15 33 34 35 36 37 38 13 39 40 16 41 42 17 43 18 44 20 45 19 19 46 47 21 22 23 50 24 51 25 52 25 53 54 1.481 0.9908 1.4094 0.9892 1.4853 1.4825 1.4856 1.5813 1.5575 1.5483 1.5627 1.5503 1.5477 1.1104 1.5424 1.1066 1.108 1.1072 1.1206 1.1222 1.1055 1.4182 1.4205 1.1047 1.1055 1.1032 1.1067 1.1038 1.1029 1.5426 1.1059 1.1219 1.5539 1.1072 1.1105 1.4093 1.095 1.4133 1.0929 1.5219 1.109 1.4158 1.4105 1.0959 1.0978 1.417 1.4171 1.4136 1.0968 1.4129 1.0944 1.4142 1.0962 1.415 1.0963 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 16 17 7 7 8 5 5 5 6 6 9 4 4 4 7 7 11 4 4 4 8 8 27 3 3 3 5 5 29 3 3 3 6 6 31 4 4 14 4 4 4 33 33 34 5 5 5 36 36 37 3 3 3 13 13 39 12 12 12 16 16 41 9 9 17 9 9 18 1 1 1 13 13 20 2 2 14 15 15 19 17 17 18 16 16 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 4 4 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 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 48 49 8 12 12 6 9 10 9 10 10 7 11 26 11 26 26 8 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 14 15 15 33 34 35 34 35 35 36 37 38 37 38 38 13 39 40 39 40 40 16 41 42 41 42 42 17 43 43 18 44 44 13 20 45 20 45 45 14 19 19 19 46 46 18 47 47 21 22 22 23 50 50 24 51 51 25 52 52 25 53 53 24 54 54 108.4835 110.7161 110.5714 111.3081 113.1653 107.9336 110.7863 110.1035 111.9252 109.5712 106.5236 110.6425 113.6347 107.6016 110.2392 106.4755 107.9214 113.3667 109.6171 109.9167 107.9705 108.422 107.3537 111.9714 108.0221 111.057 108.7266 110.1251 106.7492 111.3247 110.9321 109.0058 110.3899 108.5045 106.5261 118.9851 122.9424 118.0405 110.876 110.2303 112.211 107.5921 107.7155 108.047 109.9921 111.1028 111.5966 107.5496 107.8476 108.6091 113.9754 107.3609 111.2398 108.6074 108.5644 106.8181 114.2647 108.57 110.0749 108.5029 108.4765 106.6721 120.976 121.403 117.6201 120.7358 120.5277 118.7364 109.4082 106.9466 110.1481 112.7944 108.2568 109.2794 116.5575 122.5835 120.859 120.9846 119.6834 119.332 118.4039 120.8858 120.7103 120.084 120.6915 119.2045 120.4941 119.2099 120.2959 120.3072 118.8245 120.8403 120.1215 119.8328 120.0432 120.3199 119.7894 119.8892 119.5506 120.2169 120.23 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 48 48 48 49 49 8 8 8 12 12 12 7 7 7 12 12 12 7 7 7 8 8 8 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 6 6 10 10 5 5 5 6 6 6 9 9 9 4 4 4 11 11 11 26 26 26 4 4 4 7 7 7 26 26 26 4 4 4 27 27 27 28 28 28 4 4 15 15 4 4 14 14 3 3 3 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 9 9 43 43 9 9 44 44 1 1 13 13 45 45 2 2 14 14 15 15 46 46 16 16 22 22 16 16 21 21 20 20 50 50 20 20 51 51 21 21 52 52 22 22 53 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 16 16 16 17 17 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 13 20 45 14 19 5 29 30 5 29 30 6 31 32 6 31 32 13 39 40 13 39 40 7 11 26 7 11 26 7 11 26 8 27 28 8 27 28 8 27 28 14 15 14 15 14 15 33 34 35 33 34 35 33 34 35 3 29 30 3 29 30 3 29 30 36 37 38 36 37 38 36 37 38 3 31 32 3 31 32 3 31 32 17 43 17 43 18 44 18 44 16 41 42 16 41 42 16 41 42 1 20 45 1 20 45 1 20 45 2 19 2 19 19 46 19 46 21 22 21 22 21 22 18 47 18 47 17 47 17 47 23 50 23 50 24 51 24 51 25 52 25 52 25 53 25 53 24 54 24 54 23 54 23 53.1435 175.6075 -65.7423 179.8316 -0.1991 -60.2371 -179.9277 63.3288 173.0794 53.3887 -63.3548 58.0484 -65.3024 177.7058 -176.3069 60.3423 -56.6494 -166.9197 -46.5942 69.9411 67.8316 -171.8429 -55.3077 -52.2069 72.4304 -168.149 -175.0702 -50.4329 68.9877 67.3564 -168.0064 -48.5858 52.021 -68.6957 173.5337 174.1856 53.469 -64.3016 -67.8786 171.4048 53.6342 -54.3456 127.7548 -174.8642 7.2362 65.3963 -112.5033 59.3964 178.428 -61.1009 177.9593 -63.0091 57.4619 -60.787 58.2446 178.7157 58.0263 177.3031 -66.062 -68.522 50.7548 167.3897 174.6671 -66.0562 50.5787 175.307 -65.724 55.6515 -59.839 59.13 -179.4945 56.0687 175.0377 -63.5868 -55.8951 67.7645 -175.8497 65.7476 -170.5928 -54.207 -178.2418 -54.5821 61.8037 -178.0848 2.2708 -0.0818 -179.7262 177.8847 -2.198 -0.0336 179.8837 56.0224 177.2651 -66.3113 -63.6015 57.6412 174.0648 -179.3946 -58.1519 58.2717 -177.4935 63.6065 -57.4419 61.2267 -57.6733 -178.7217 -54.2913 -173.1913 65.7603 -179.8553 0.1749 -0.1978 179.8323 0.0588 -179.9975 -179.86 0.0837 148.027 -33.6119 -91.6507 86.7104 28.8137 -152.8252 179.8852 -0.0625 -0.1469 179.9055 0.0313 179.979 -179.9126 0.0351 177.9003 -2.2183 -0.4851 179.3963 -178.1047 3.7996 0.2706 -177.8251 0.2659 179.6881 -179.6142 -0.192 0.1633 -179.3932 178.2202 -1.3363 0.171 179.6065 -179.25 0.1855 -0.3849 -179.8203 179.1712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -2.8081 1.3400 -0.0650 3.1121 -147.2204 -142.3107 -150.3328 5.2724 -16.7753 2.0203 -0.5991 4.3106 -3.7115 5.2724 -16.7753 2.0203 -158.9417 -8.3583 18.1870 17.6952 -78.8189 43.0101 -32.6133 8.4641 11.4421 22.8473 -11753.3155 -1851.9201 -1198.8680 367.5187 -665.7124 -11.4003 59.2005 -70.3100 29.1880 -2401.0327 -2560.7974 -526.4900 -111.2176 -34.8264 6.1283 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:11,10,25,23,24,18,21,22,15,19,13,6,12,8,14,7,5,20,9,17,16,4,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,18.3,19.3,20.3/rA:54OONCCCCCC3CCCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s4;s4;s5;s3;s12;s9;s9;s1s13;s2s14;s15;s17s18;s16;s20;s20;s21;s22;s23s24;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s19;s1;s2;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4486787 0.0934081 0.0875036 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= 291 292 292 293 294 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 21736 NPrTT= 109423 LenC2= 18252 LenP2D= 56243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.36D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 293 293 295 295 295 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1058.97419312033 -1059.12754372365 -0.153350603319 -1059.44849331095 -0.320949587303 -1059.45820753865 -0.009714227702 -1059.47236142359 -0.014153884934 -1059.47348892637 -0.001127502780 -1059.47352751505 -0.000038588687 -1059.47353597222 -0.000008457165 -1059.47352576147 0.000010210743 -1059.47354037535 -0.000014613872 -1059.47353899593 0.000001379420 -1059.47354070201 -0.000001706080 -1059.47354073753 -0.000000035526 -1059.47354073798 -0.000000000448 -1059.47354073804 -0.000000000064 -1059.47354073803 0.000000000013 -1059.47354074 16 1.055481945334e+03 -6.866984908641e+03 2.551674854901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 939524096 MDV= 939328963 LenX= 939328963 LenY= 939233658 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. -1.10480610e+00 5.27176957e-01 -2.55838623e-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 53 54 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028123572 0.007957322 0.018063028 -0.009662586 -0.013754417 -0.027906719 0.000845731 -0.005718586 0.002540545 0.000557946 0.004592256 -0.007127972 0.004989243 -0.002855220 0.005647004 -0.003838688 -0.007006479 -0.002156743 -0.009400588 -0.005451937 0.005506473 -0.014180813 -0.006326388 0.010510280 0.034409954 0.011654797 -0.008119909 0.000780570 0.001333805 -0.002463054 -0.003657900 -0.000292674 0.001074079 0.002782552 0.008502251 0.008649786 0.013717422 -0.006738628 -0.015005103 -0.005542087 -0.007195555 -0.011040902 -0.004077163 0.004023473 0.018212328 -0.008424200 -0.004177271 -0.002812749 0.011428743 0.009734149 0.009070123 -0.004863855 -0.000490039 0.005944398 -0.005091018 0.001194997 0.015207046 -0.018261512 0.027040081 0.008435531 -0.008667574 -0.015448294 -0.002911324 0.020758339 0.003564600 -0.002987423 -0.004961692 -0.010329823 -0.003765107 0.010570085 -0.000526187 -0.000762217 0.007658368 -0.011639944 -0.003620971 -0.005183608 -0.000460822 -0.006086081 0.000152245 -0.004377572 0.003857307 -0.004196365 0.004701095 0.001141146 0.004713128 -0.004160303 -0.000230754 -0.003521070 0.009352185 -0.011410702 -0.001423245 0.010640521 -0.011002063 0.007867851 0.001618523 0.001760186 -0.003935827 -0.004285949 -0.002941956 -0.003639811 0.002861225 0.003427570 0.006905956 0.002766878 -0.002639696 0.004730031 -0.003914521 -0.003578662 0.003708491 0.003066750 0.003850048 -0.006511881 -0.001846889 0.002534509 0.002079517 -0.006922158 0.001193259 -0.002349362 0.009965248 -0.011926086 0.007610538 -0.001520914 -0.000772517 -0.007737608 0.003521134 0.003531444 0.000410587 -0.001393744 -0.005436728 0.007064063 0.003328304 -0.001007467 -0.012139348 -0.006573986 -0.005356613 -0.001607772 0.000753846 0.006151797 -0.007569992 -0.003756548 0.002793409 -0.004729841 0.013973146 0.006970356 -0.013823536 -0.006958815 0.004667764 -0.007646365 0.003486596 0.000915018 -0.002761256 0.006285777 0.004382078 -0.003057959 -0.006008506 -0.001610876 0.006859902 0.000077857 0.000226657 0.003739690 -0.005864647 -0.001582777 0.034409954 0.008373510 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1059.49626243963 -1059.49624936535 0.000013074279 -1059.49619404402 0.000055321329 -1059.49620378431 -0.000009740295 -1059.49620089631 0.000002888004 -1059.49620578343 -0.000004887120 -1059.49620589169 -0.000000108263 -1059.49620589297 -0.000000001279 -1059.49620589303 -0.000000000064 -1059.49620589308 -0.000000000045 -1059.49620589 10 1.053949811501e+03 -6.819112911312e+03 2.528696190050e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 939524096 MDV= 939328963 LenX= 939328963 LenY= 939233658 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 V V V V -18.791729 -18.753581 -13.988228 -9.967020 -9.946859 -9.919105 -9.919030 -9.918743 -9.914666 -9.914137 -9.909181 -9.908118 -9.902789 -9.901839 -9.898729 -9.897680 -9.897398 -9.896957 -9.896894 -9.896319 -9.893676 -9.893292 -9.891203 -9.882421 -9.871279 -0.968564 -0.920804 -0.843249 -0.780907 -0.766941 -0.744719 -0.708363 -0.693065 -0.679010 -0.670806 -0.663075 -0.660983 -0.641222 -0.607019 -0.591435 -0.574530 -0.563134 -0.544415 -0.537483 -0.536325 -0.526578 -0.504922 -0.486754 -0.463951 -0.451245 -0.447418 -0.441843 -0.432602 -0.424142 -0.413994 -0.408341 -0.401857 -0.397970 -0.389727 -0.386162 -0.383535 -0.376486 -0.367306 -0.361299 -0.360215 -0.358115 -0.350462 -0.348507 -0.344149 -0.334011 -0.333256 -0.326409 -0.318754 -0.316774 -0.307635 -0.304937 -0.301692 -0.298642 -0.296558 -0.292602 -0.287760 -0.285856 -0.274107 -0.270589 -0.265468 -0.257973 -0.220381 -0.218627 -0.215158 -0.206672 -0.196695 -0.164784 -0.039726 -0.029400 -0.027544 -0.023740 0.032627 0.043315 0.065535 0.076709 0.082290 0.084901 0.091586 0.095246 0.101476 0.105077 0.112207 0.113722 0.114905 0.120475 0.122669 0.129744 0.131486 0.134379 0.137544 0.140970 0.145752 0.149923 0.150894 0.152743 0.157731 0.163330 0.167400 0.168976 0.172380 0.180599 0.181703 0.183986 0.186836 0.197724 0.200165 0.203169 0.207066 0.210629 0.212062 0.215231 0.220986 0.224182 0.230598 0.237847 0.242888 0.247484 0.251432 0.256966 0.262496 0.264314 0.271693 0.279578 0.285002 0.291055 0.296269 0.300472 0.303131 0.313717 0.319334 0.320245 0.327838 0.336286 0.337830 0.341845 0.351371 0.354831 0.358268 0.360347 0.364123 0.368958 0.370530 0.371963 0.379060 0.382780 0.386945 0.389921 0.393836 0.403858 0.405129 0.405405 0.409587 0.417006 0.421304 0.425208 0.429737 0.433106 0.436511 0.448116 0.451826 0.455435 0.458767 0.463744 0.468940 0.477906 0.493422 0.498170 0.502175 0.508488 0.512278 0.517337 0.537574 0.543947 0.548430 0.554154 0.561195 0.570065 0.581441 0.595962 0.603316 0.611877 0.619052 0.631772 0.637112 0.639505 0.651617 0.654822 0.663037 0.679902 0.685134 0.704637 0.709187 0.717527 0.719978 0.733886 0.743985 0.769225 0.795364 0.806839 0.814471 0.835223 0.836695 0.865145 0.881812 0.900636 0.908676 0.910446 0.922590 0.928530 0.939556 0.945479 0.947897 0.962857 0.977698 0.987315 1.002254 1.009838 1.022623 1.030754 1.036580 1.041208 1.062200 1.070366 1.082085 1.086135 1.097156 1.115738 1.123981 1.126552 1.136904 1.145830 1.156149 1.160099 1.167120 1.170380 1.183641 1.198708 1.206542 1.211358 1.220910 1.234912 1.263235 1.267446 1.298467 1.307803 1.337812 1.357280 1.361739 1.374735 1.417032 1.431699 1.466320 1.517002 1.524533 1.556811 1.633848 1.724338 1.752696 22.327074 22.338422 22.511897 22.538183 22.544303 22.566070 22.572436 22.595700 22.606960 22.626613 22.641230 22.660263 22.667323 22.670452 22.678679 22.689940 22.703215 22.710474 22.732909 22.754578 22.792452 22.798924 31.560322 41.519777 41.535634 29.117007 29.118229 22.048893 15.956573 15.959418 15.957338 15.958100 15.959349 15.957319 15.954897 15.955395 15.954858 15.954499 15.958217 15.956396 15.952908 15.955882 15.954317 15.956170 15.956082 15.954143 15.956123 15.954659 15.955817 15.956223 2.580727 2.511264 1.678005 1.488430 1.505721 1.437694 1.543061 1.411093 1.583788 1.683782 1.606927 1.627841 1.399136 1.564908 1.457985 1.490251 1.468913 1.445391 1.521446 1.494044 1.443948 1.467485 1.439572 1.135609 1.099444 1.341672 1.440559 1.211127 1.208745 1.156983 1.171276 1.265382 1.156281 1.246315 1.201721 1.260562 1.434404 1.219634 1.204811 1.239544 1.272857 1.279149 1.299950 1.125724 1.180499 1.569995 1.251368 1.171001 1.265879 1.064963 1.440083 1.548694 1.371088 1.395578 1.478808 1.436512 1.465890 1.431429 1.628994 1.689837 1.371867 1.813872 1.222883 1.178593 1.538296 1.626620 1.690182 1.392451 1.438671 1.373421 1.624089 1.474043 1.395919 1.225881 1.269736 1.211324 1.204686 1.420357 1.366377 1.440212 1.268949 1.296868 1.376282 1.202799 1.342777 1.261873 1.305686 1.260931 1.397105 1.303331 1.135217 1.126310 1.249469 1.453219 1.269545 1.626703 1.388403 1.382235 1.274785 1.327190 1.412014 1.302362 1.266739 1.331005 1.542957 1.399108 1.294254 1.395807 1.252519 1.587633 1.269791 1.550555 1.323132 1.197313 1.337064 1.345961 1.441159 1.282990 1.418448 1.395115 1.499276 1.374302 1.293010 1.615958 1.450464 1.405408 1.439145 1.561696 1.443222 1.500905 1.725879 1.645644 1.780866 1.724359 1.645992 1.951962 1.607825 1.896175 1.728724 1.814706 1.735853 1.871281 1.549567 1.682822 2.022596 1.717489 2.211541 1.849962 1.911275 1.687408 2.021223 1.801473 1.892559 1.861470 2.120256 1.846504 2.175467 2.078979 2.125896 2.380068 2.037532 2.047900 2.156538 2.172344 1.837487 1.974865 2.075723 1.987921 2.231055 2.026727 1.997939 1.926607 1.895904 2.081726 2.002643 2.014992 2.087186 1.920306 2.087411 2.256100 2.215619 2.989170 2.274098 2.866797 2.195064 2.258609 2.016316 2.374715 1.934861 2.123240 2.425653 2.457620 2.587629 2.321778 2.398285 2.600196 2.345135 2.268022 2.455340 2.569633 2.446019 2.664522 2.823541 2.753510 2.884550 2.869866 2.887902 2.908248 2.920617 2.955491 2.905197 2.951288 2.941096 2.951815 2.835067 2.916069 2.909259 2.807223 2.814363 2.987320 2.924282 2.877207 2.978601 2.803356 2.838711 2.808007 2.774849 2.715350 2.841341 2.728223 2.667474 2.870385 2.638985 2.604835 2.735758 2.817022 2.717611 2.841603 2.691958 2.667241 2.773384 2.752265 2.775857 2.869721 2.878565 2.896244 2.816332 2.976273 2.913623 2.850768 2.965377 3.053443 3.114112 2.993987 3.072927 4.047161 5.052556 4.817264 57.408274 57.407188 57.411456 57.413148 57.406944 57.405977 57.405347 57.410464 57.406250 57.394006 57.401752 57.383816 57.390433 57.396028 57.388565 57.394104 57.397515 57.398868 57.394291 57.399577 57.382120 57.383150 80.072960 105.845604 105.847812 1.053949811501D+03 PT8512.300S Fri Jul 7 12:57:21 2017 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13228 0.85949 0.94025 0.91717 1.16827 1.09599 1.20347 0.41722 0.29785 0.42063 1.13223 0.85950 0.94665 0.88145 1.07097 1.22559 1.19023 0.26888 0.43661 0.40363 1.15936 0.83084 0.82999 0.75880 0.92179 1.02900 1.08098 0.05713 0.15329 0.22438 1.17436 0.81385 0.71864 0.57942 0.85399 0.85807 0.86044 -0.02699 -0.04090 -0.04945 1.17433 0.81399 0.71992 0.62631 0.86841 0.86018 0.88540 0.03895 0.04990 0.07760 1.17424 0.81406 0.71847 0.67704 0.87417 0.90749 0.89550 0.10363 0.18945 0.17932 1.17429 0.81407 0.72912 0.65151 0.87710 0.91275 0.86203 0.09197 0.18213 0.14690 1.17425 0.81408 0.72685 0.64704 0.88211 0.85337 0.92581 0.09209 0.13223 0.17479 1.17438 0.81376 0.75489 0.40753 0.87294 0.80331 0.91895 -0.07978 0.09983 -0.28190 1.17423 0.81419 0.72369 0.72006 0.92163 0.90375 0.89414 0.22828 0.21453 0.20828 1.17421 0.81424 0.72312 0.70954 0.92754 0.89021 0.90670 0.22971 0.19360 0.19260 1.17428 0.81412 0.73207 0.61966 0.83062 0.93241 0.89577 0.06253 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6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13237 0.85943 0.94420 0.93312 1.16970 1.06223 1.19919 0.44057 0.28640 0.44103 1.13231 0.85944 0.94838 0.90031 1.09198 1.17886 1.18224 0.30598 0.41379 0.42760 1.15940 0.83085 0.82880 0.77027 0.90787 1.00635 1.09487 0.06337 0.15193 0.26525 1.17438 0.81385 0.71842 0.58180 0.85082 0.85790 0.85719 -0.01874 -0.03153 -0.05242 1.17436 0.81400 0.71926 0.62974 0.86262 0.85777 0.88272 0.02852 0.05937 0.06731 1.17426 0.81409 0.71844 0.67830 0.87333 0.90097 0.89305 0.09782 0.18068 0.17316 1.17434 0.81409 0.72741 0.66560 0.88052 0.89129 0.85498 0.11080 0.16582 0.15185 1.17432 0.81411 0.72575 0.66405 0.86969 0.84432 0.91815 0.09364 0.12692 0.17939 1.17444 0.81380 0.75334 0.44608 0.85563 0.81596 0.89230 -0.04509 0.04000 -0.23017 1.17426 0.81421 0.72285 0.72528 0.91583 0.90422 0.88370 0.22219 0.21866 0.19626 1.17423 0.81426 0.72124 0.72124 0.92510 0.88934 0.89693 0.23139 0.19436 0.18544 1.17434 0.81417 0.73101 0.62909 0.81160 0.93424 0.88296 0.04787 0.18569 0.13504 1.17431 0.81411 0.72608 0.63761 0.90754 0.87785 0.87180 0.21372 0.17209 0.11705 1.17428 0.81399 0.74375 0.55312 0.87250 0.85440 0.91968 0.12896 0.19790 0.24553 1.17433 0.81403 0.74501 0.57913 0.88182 0.85117 0.89676 0.11750 0.24019 0.13917 1.17444 0.81398 0.73972 0.62345 0.87352 0.85805 0.81442 0.12388 0.06242 0.09609 1.17447 0.81393 0.77340 0.34163 0.85964 0.78300 0.88193 0.03484 0.11458 -0.03171 1.17441 0.81408 0.75375 0.53017 0.86901 0.82118 0.91251 0.06067 0.12744 0.15011 1.17432 0.81413 0.74274 0.55657 0.89263 0.85940 0.88423 0.19997 0.21157 0.07983 1.17440 0.81394 0.75773 0.39945 0.91611 0.88998 0.78016 -0.22291 -0.14263 0.17489 1.17438 0.81396 0.75165 0.56322 0.94322 0.89627 0.77585 0.21747 0.06145 0.23448 1.17439 0.81403 0.75199 0.55786 0.91915 0.92237 0.77024 0.09855 0.16641 0.21432 1.17441 0.81414 0.75452 0.52053 0.91857 0.91246 0.77355 -0.00343 0.13165 0.24112 1.17442 0.81414 0.75487 0.52317 0.93644 0.89654 0.77000 0.15112 -0.01937 0.22447 1.17442 0.81418 0.75480 0.53388 0.91467 0.91229 0.77510 0.01157 0.11859 0.23621 0.51793 0.28902 0.51346 0.26944 0.51365 0.29126 0.51607 0.26958 0.51355 0.28864 0.51211 0.30199 0.51928 0.27459 0.51240 0.26205 0.51049 0.26367 0.51434 0.26589 0.51147 0.28731 0.51036 0.26067 0.51090 0.24574 0.51468 0.25032 0.51132 0.30215 0.51041 0.25155 0.51510 0.28882 0.51311 0.23741 0.51961 0.23121 0.51562 0.25933 0.51639 0.26258 0.51326 0.26677 0.49101 0.17745 0.48533 0.16089 0.51504 0.22104 0.51250 0.22044 0.51661 0.25919 0.51645 0.26209 0.51633 0.25901 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.468243 -0.440893 -0.078967 0.248319 -0.095675 -0.504102 -0.436701 -0.410344 0.483705 -0.777456 -0.753543 -0.346018 -0.512158 -0.504114 -0.439125 -0.179964 0.254284 -0.213316 -0.415385 0.458897 -0.431962 -0.389306 -0.237519 -0.225802 -0.245700 0.193049 0.217093 0.195089 0.214347 0.197815 0.185898 0.206126 0.225548 0.225847 0.219767 0.201212 0.228970 0.243351 0.235004 0.186536 0.238039 0.196084 0.249483 0.249178 0.225056 0.221029 0.219973 0.331536 0.353772 0.263920 0.267057 0.224197 0.221457 0.224655 0.00000 -1.10267541e+00 6.27111080e-01 -1.35089551e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8027 1.5940 -0.3434 3.2425 -145.9393 -140.6696 -152.3883 7.3335 -16.9114 2.7215 0.3931 5.6628 -6.0559 7.3335 -16.9114 2.7215 -167.8478 -1.2971 15.1160 16.5372 -79.4470 32.3053 -34.7680 13.5030 13.8364 25.9573 -11689.2638 -2066.8232 -1214.2635 446.9419 -615.6486 -2.5751 54.9893 -39.4366 16.1611 -2319.0769 -2542.2167 -559.8907 -73.4262 -27.4072 -8.0988 0 -1059.4962059 7.391E-9 1.806E-5 0.2922701,4.2101516,-4.5024217,5.452265,-12.5732123,2.023379 C01 [X(C22H29N1O2)] -1.1026754 0.6271111 -0.1350896 @ -0.000054675 -0.000003402 -0.000004518 -0.000006486 0.000004773 0.000026073 -0.000035014 0.000020370 0.000017389 -0.000048564 0.000030857 -0.000024078 0.000062381 -0.000045597 -0.000017961 0.000012053 0.000010214 0.000016476 -0.000053640 -0.000005199 -0.000010789 0.000005248 -0.000008235 -0.000023091 -0.000006663 0.000037953 0.000041780 0.000031516 -0.000012407 -0.000001180 -0.000015781 -0.000014063 0.000001187 0.000021593 -0.000018629 -0.000042837 -0.000002919 0.000051872 0.000009712 -0.000014112 -0.000019573 0.000005829 -0.000019274 -0.000037065 -0.000007219 0.000027661 -0.000029837 -0.000007665 0.000017368 -0.000009262 -0.000019908 0.000020278 -0.000007013 -0.000020291 -0.000005063 0.000006707 0.000017561 0.000011994 0.000021440 -0.000005249 -0.000000092 -0.000032215 -0.000022562 0.000015707 -0.000018913 -0.000006851 0.000006738 0.000027785 0.000000773 -0.000026041 -0.000000260 0.000002239 0.000001642 0.000013704 0.000006847 -0.000006137 0.000011245 0.000018102 0.000004930 -0.000002744 -0.000013968 -0.000013371 -0.000014477 0.000005863 0.000006604 0.000014570 0.000000560 0.000005404 -0.000017126 0.000027189 -0.000000458 -0.000012623 0.000021619 -0.000026587 -0.000001310 -0.000004527 0.000011747 0.000022444 0.000007447 0.000006316 -0.000007619 0.000005425 -0.000012524 -0.000005205 0.000000808 -0.000007955 0.000011603 0.000002452 0.000003082 0.000007583 -0.000002810 0.000025911 0.000003945 -0.000003200 -0.000003641 0.000017500 -0.000004747 -0.000000772 -0.000023745 0.000024484 -0.000022050 -0.000008407 0.000009496 0.000017631 -0.000013886 -0.000010336 -0.000009953 -0.000001451 0.000006689 0.000000622 0.000004107 -0.000005235 0.000023997 0.000006685 0.000011565 0.000006895 0.000001688 -0.000003384 0.000018402 -0.000000977 -0.000004773 0.000017468 -0.000004633 -0.000016381 0.000017298 0.000006160 -0.000000394 0.000008424 0.000010603 0.000004049 -0.000011770 0.000002766 -0.000001446 0.000007315 0.000009148 0.000004693 -0.000008867 0.000005231 -0.000007571 -0.000003816 0.000014919 -0.000003338 310.2408999999998 AuxInfo=1/0/N:11,10,25,23,24,18,21,22,15,19,13,6,12,8,14,7,5,20,9,17,16,4,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,18.3,19.3,20.3/rA:54OONCCCCCC3CCCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s4;s4;s5;s3;s12;s9;s9;s1s13;s2s14;s15;s17s18;s16;s20;s20;s21;s22;s23s24;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s19;s1;s2;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000134130 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H29NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2408999999998 0 1 AuxInfo=1/0/N:11,10,25,23,24,18,21,22,15,19,13,6,12,8,14,7,5,20,9,17,16,4,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,18.3,19.3,20.3/rA:54OONCCCCCC3CCCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s4;s4;s5;s3;s12;s9;s9;s1s13;s2s14;s15;s17s18;s16;s20;s20;s21;s22;s23s24;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s19;s1;s2;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4286.inp" -scrdir="/scratch/" chk=000134130-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 000134130 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000568 0.000089 0.101668 0.023480 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.047331e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2176.9707203330 308 716 308 92 92 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 54 54 54 1.00e+00 60 F C22H29NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:11,10,25,23,24,18,21,22,15,19,13,6,12,8,14,7,5,20,9,17,16,4,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,18.3,19.3,20.3/rA:54OONCCCCCC3CCCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s4;s4;s5;s3;s12;s9;s9;s1s13;s2s14;s15;s17s18;s16;s20;s20;s21;s22;s23s24;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s19;s1;s2;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4486787 0.0934081 0.0875036 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= 21736 NPrTT= 109423 LenC2= 18252 LenP2D= 56243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.36D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 293 295 295 296 297 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1059.03402066918 -1059.16993272434 -0.135912055160 -1059.47009510319 -0.300162378850 -1059.48000761578 -0.009912512591 -1059.49460195837 -0.014594342583 -1059.49587009248 -0.001268134110 -1059.49591686546 -0.000046772981 -1059.49592657140 -0.000009705940 -1059.49615235632 -0.000225784920 -1059.49616459724 -0.000012240921 -1059.49616302192 0.000001575320 -1059.49616499850 -0.000001976578 -1059.49616501316 -0.000000014669 -1059.49616501409 -0.000000000928 -1059.49616501416 -0.000000000072 -1059.49616501418 -0.000000000015 -1059.49616501 16 1.053949919487e+03 -6.819113065750e+03 2.528696260916e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307462 IEndB= 307462 NGot= 939524096 MDV= 939328447 LenX= 939328447 LenY= 939233142 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523244 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= 720000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 4.02D+02 7.58D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 8.87D+01 2.05D+00. 162 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 2.64D-01 4.63D-02. 162 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 5.42D-05 6.26D-04. 83 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 1.25D-08 1.23D-05. 4 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 1.23D-12 7.95D-08. 3 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 1.38D-15 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 738 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.629 15.819 233.931 16.095 -19.280 191.356 477.581 50.402 434.563 25.637 -69.967 361.955 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10230.300S Fri Jul 7 13:40:18 2017 -18.79173 -18.75358 -13.98823 -9.96702 -9.94686 -9.91910 -9.91903 -9.91875 -9.91468 -9.91414 -9.90918 -9.90812 -9.90278 -9.90184 -9.89873 -9.89768 -9.89740 -9.89695 -9.89689 -9.89632 -9.89368 -9.89329 -9.89120 -9.88243 -9.87128 -0.96856 -0.92080 -0.84325 -0.78090 -0.76694 -0.74471 -0.70836 -0.69306 -0.67901 -0.67081 -0.66307 -0.66098 -0.64122 -0.60702 -0.59143 -0.57453 -0.56313 -0.54441 -0.53748 -0.53633 -0.52658 -0.50492 -0.48675 -0.46395 -0.45125 -0.44742 -0.44184 -0.43260 -0.42414 -0.41399 -0.40834 -0.40186 -0.39797 -0.38973 -0.38616 -0.38353 -0.37649 -0.36731 -0.36130 -0.36022 -0.35811 -0.35047 -0.34851 -0.34415 -0.33401 -0.33325 -0.32641 -0.31875 -0.31678 -0.30764 -0.30494 -0.30169 -0.29864 -0.29656 -0.29260 -0.28776 -0.28586 -0.27411 -0.27059 -0.26547 -0.25797 -0.22038 -0.21863 -0.21516 -0.20667 -0.19669 -0.16479 -0.03973 -0.02940 -0.02754 -0.02374 0.03263 0.04332 0.06554 0.07671 0.08229 0.08490 0.09159 0.09525 0.10148 0.10508 0.11221 0.11372 0.11490 0.12047 0.12267 0.12974 0.13149 0.13438 0.13755 0.14097 0.14575 0.14992 0.15089 0.15274 0.15773 0.16334 0.16740 0.16898 0.17238 0.18060 0.18170 0.18399 0.18684 0.19773 0.20017 0.20317 0.20707 0.21063 0.21206 0.21523 0.22099 0.22418 0.23060 0.23785 0.24288 0.24748 0.25143 0.25696 0.26249 0.26432 0.27168 0.27957 0.28501 0.29105 0.29626 0.30046 0.30314 0.31371 0.31934 0.32025 0.32783 0.33629 0.33783 0.34184 0.35138 0.35482 0.35827 0.36035 0.36413 0.36897 0.37054 0.37198 0.37906 0.38278 0.38695 0.38993 0.39384 0.40385 0.40514 0.40541 0.40959 0.41701 0.42132 0.42522 0.42974 0.43312 0.43652 0.44812 0.45183 0.45544 0.45876 0.46374 0.46893 0.47790 0.49344 0.49818 0.50217 0.50849 0.51228 0.51735 0.53759 0.54395 0.54845 0.55417 0.56119 0.57006 0.58143 0.59594 0.60328 0.61188 0.61905 0.63177 0.63710 0.63952 0.65161 0.65485 0.66301 0.67989 0.68513 0.70464 0.70919 0.71754 0.72000 0.73386 0.74400 0.76923 0.79538 0.80684 0.81447 0.83523 0.83671 0.86515 0.88181 0.90064 0.90868 0.91044 0.92260 0.92853 0.93955 0.94548 0.94790 0.96285 0.97769 0.98732 1.00226 1.00984 1.02262 1.03075 1.03656 1.04122 1.06221 1.07035 1.08209 1.08612 1.09716 1.11575 1.12397 1.12654 1.13690 1.14583 1.15614 1.16010 1.16712 1.17039 1.18364 1.19871 1.20654 1.21136 1.22091 1.23492 1.26323 1.26744 1.29848 1.30780 1.33782 1.35728 1.36175 1.37473 1.41704 1.43170 1.46632 1.51701 1.52455 1.55682 1.63383 1.72433 1.75269 22.32708 22.33842 22.51190 22.53818 22.54431 22.56607 22.57244 22.59570 22.60696 22.62661 22.64123 22.66027 22.66732 22.67045 22.67868 22.68994 22.70321 22.71048 22.73291 22.75458 22.79245 22.79893 31.56032 41.51978 41.53564 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.468262 -0.440896 -0.079019 0.247843 -0.095241 -0.503757 -0.437308 -0.410374 0.483594 -0.777385 -0.753458 -0.345637 -0.512253 -0.504150 -0.438871 -0.179914 0.254207 -0.213331 -0.415371 0.458946 -0.431991 -0.389258 -0.237490 -0.225791 -0.245732 0.193051 0.217018 0.195031 0.214411 0.198025 0.185926 0.206136 0.225552 0.225824 0.219784 0.201157 0.228927 0.243336 0.234909 0.186470 0.238013 0.196089 0.249508 0.249150 0.225034 0.221025 0.219980 0.331537 0.353785 0.263882 0.267038 0.224183 0.221452 0.224667 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 O O N C C C C C C C C C C C C C C C C C C C C C C -0.136725 -0.087112 -0.079019 0.247843 0.097810 -0.091707 -0.024872 -0.018312 0.483594 -0.106225 -0.080038 0.075742 -0.078151 -0.254643 -0.189721 0.045121 0.254207 0.007694 -0.195391 0.458946 -0.168109 -0.122220 -0.013307 -0.004340 -0.021066 0.00000 1.08678450e+00 -6.44763966e-01 -1.73977949e-01 3.09628999e+02 1.58193311e+01 2.33931000e+02 1.60947149e+01 -1.92800789e+01 1.91356025e+02 -12.8157 -4.7190 -0.0002 0.0002 0.0005 8.4686 12.5088 24.1433 29.8307 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.9628 24.1029 29.7606 37.8278 45.2946 68.1218 82.2828 95.9106 139.0062 164.7681 173.9057 200.7106 205.5440 213.8328 224.2514 235.0994 243.9830 247.0672 274.4306 278.8561 304.3172 307.4442 335.5323 351.5394 353.5716 361.4037 390.2472 405.5202 411.1343 422.5467 436.2090 460.9595 473.6803 506.3993 519.3680 526.6726 562.3512 571.9503 587.7447 616.6048 620.9848 653.4289 678.3194 703.9967 708.1221 734.0118 758.6924 770.0589 776.9658 786.0978 850.4799 856.9237 862.6475 871.1232 886.3003 888.7595 915.5821 919.2116 932.5226 951.2194 960.5793 971.4770 977.6133 981.0652 983.9080 985.6057 990.3922 996.8137 1007.1890 1025.1217 1036.2996 1042.9259 1056.1813 1075.6497 1084.6600 1092.1682 1096.1043 1099.2680 1129.7715 1143.1937 1145.8499 1150.1996 1155.4669 1170.6178 1181.2695 1184.0401 1184.4555 1194.9588 1219.0510 1221.4668 1228.5897 1242.2359 1261.3203 1277.1798 1279.9781 1291.7178 1301.2031 1306.9520 1319.6547 1322.7440 1336.2634 1346.7595 1351.1077 1366.7417 1378.6750 1381.7033 1383.7055 1388.5510 1398.0665 1401.7389 1440.8945 1452.6553 1458.3385 1460.1447 1461.3204 1470.5604 1471.0925 1473.3340 1479.6464 1484.5711 1485.6997 1489.1090 1495.2866 1588.1219 1593.8918 1615.4281 1626.6325 2829.6970 2833.6713 2849.3055 2964.1931 2971.8599 2979.9398 2982.2460 2982.5254 2985.9083 3010.4399 3022.2010 3024.9385 3042.1166 3042.9601 3068.7368 3076.2079 3088.0457 3092.8018 3114.1477 3117.7675 3126.9171 3139.2433 3140.7197 3148.3659 3153.8490 3166.7000 3170.8433 3558.9190 3584.4233 4.0905 5.7325 4.7704 4.2217 3.8387 5.1518 4.3077 4.1079 3.4437 2.1537 1.1412 2.2860 1.8711 2.9610 3.8359 3.5955 2.4088 3.7081 2.5452 1.2799 3.2701 2.9919 2.7137 1.1750 2.4408 2.4840 2.1910 2.8751 2.3279 3.9650 2.9116 3.1676 2.9094 3.5478 6.0923 3.1443 3.4232 3.4229 3.6756 6.4107 4.0544 4.0136 3.2127 1.9389 1.8083 2.5638 2.4174 1.9147 1.7148 2.8876 2.2827 2.1154 1.2499 1.4898 1.7724 1.7673 2.0671 1.7888 1.5883 1.9280 1.3387 1.9247 2.1797 3.0704 1.4977 5.8298 4.3960 1.3472 1.8072 2.2404 1.6878 1.6860 2.1734 1.8877 1.8779 1.6879 2.0199 1.9334 2.9303 2.0575 1.6909 1.5135 1.5014 1.0563 1.5080 1.2030 1.1965 1.8568 1.5241 1.4158 1.9084 1.3043 3.1867 1.4127 1.3052 1.1812 1.5362 1.3884 1.3818 1.3773 1.3736 1.3940 1.4274 1.4339 1.6094 2.9282 3.7213 1.3330 1.3708 1.6757 2.0607 1.3522 1.1272 1.7321 1.1276 1.0739 1.1482 1.0692 1.9378 1.1174 1.9955 1.0906 1.0990 6.2502 6.1529 6.0567 6.2554 1.0720 1.0716 1.0701 1.0652 1.0811 1.0445 1.0832 1.0493 1.0436 1.0869 1.0868 1.0857 1.0980 1.0997 1.0969 1.0990 1.0977 1.0999 1.0880 1.0844 1.0882 1.0936 1.0928 1.0907 1.0972 1.0981 1.0948 1.0659 1.0660 0.0002 0.0020 0.0025 0.0036 0.0046 0.0141 0.0172 0.0223 0.0392 0.0344 0.0203 0.0543 0.0466 0.0798 0.1137 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