Gaussian 09 GINC-KIMIK2029 CBGUSER 000030470 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 323.1812609999998 2 1 AuxInfo=1/0/N:24,12,13,14,15,16,17,21,22,19,20,10,11,8,9,23,18,6,7,4,5,3,2,1/E:(2,3,4,5,6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)/CRV:8.3,9.3,10.3,11.3,16.3,17.3,20.4,21.4,22.1,24.4/rA:59P4OO1N4N4NNCCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s4;s5;s6s8;s7s9;s4;s4;s4;s5;s5;s5;s2;s18;s18;s19;s20;s21s22;s23;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s6;s7;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28319.inp" -scrdir="/scratch/" chk=000030470.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 000030470 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 31 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 1 1 2 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 24 2 3 6 7 18 8 12 13 14 9 15 16 17 10 51 11 52 10 25 26 11 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 19 20 21 53 22 54 23 55 23 56 24 57 58 59 1.6262 1.5109 1.6627 1.6671 1.3691 1.5219 1.5219 1.5219 1.5219 1.4833 1.5351 1.5352 1.5351 1.458 1.0196 1.4554 1.0199 1.5193 1.0969 1.097 1.5194 1.0972 1.0972 1.0924 1.0919 1.092 1.0926 1.0951 1.0925 1.094 1.0941 1.094 1.094 1.0951 1.094 1.0928 1.0939 1.0924 1.0948 1.0939 1.0949 1.0927 1.0939 1.0939 1.0939 1.3949 1.3949 1.3949 1.0836 1.3949 1.0865 1.3949 1.0867 1.3948 1.0868 1.4912 1.0945 1.0954 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 2 2 2 3 3 6 1 8 8 8 12 12 13 9 9 9 15 15 16 1 1 10 1 1 11 4 4 4 10 10 25 5 5 5 11 11 27 6 6 6 8 8 29 7 7 7 9 9 31 4 4 4 33 33 34 4 4 4 36 36 37 4 4 4 39 39 40 5 5 5 42 42 43 5 5 5 45 45 46 5 5 5 48 48 49 2 2 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 23 23 23 57 57 58 1 1 1 1 1 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 3 6 7 6 7 7 18 12 13 14 13 14 14 15 16 17 16 17 17 10 51 51 11 52 52 10 25 26 25 26 26 11 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 19 20 20 21 53 53 22 54 54 23 55 55 23 56 56 22 24 24 57 58 59 58 59 59 111.1344 105.4385 104.2378 115.7325 114.0856 105.205 125.6773 109.4774 109.4649 109.4705 109.4687 109.4701 109.4757 110.8341 110.8133 110.8372 108.079 108.0809 108.0827 119.2086 115.2818 109.5492 118.8303 114.6617 109.2608 109.0221 107.7796 107.5386 111.5587 111.986 108.789 109.023 108.2865 108.0309 111.2709 111.6917 108.427 109.9415 106.823 106.9395 112.2163 112.0661 108.5841 109.9485 106.9368 106.8468 111.9815 112.3244 108.5319 107.897 110.41 108.8429 108.3493 109.7995 111.4737 108.3978 108.7084 108.3777 110.3566 110.5553 110.3779 107.8964 108.8076 110.3278 109.8214 108.3929 111.5254 108.4688 110.1606 108.0115 111.5169 110.0504 108.5708 108.4556 108.0092 110.0737 110.0652 111.5733 108.5996 108.0806 108.0567 108.8472 110.6195 110.5633 110.5855 119.9878 120.0059 120.0063 119.9964 122.1958 117.8077 119.9952 120.302 119.7028 119.9984 119.3325 120.669 119.9981 119.3059 120.6959 120.0056 120.0244 119.97 110.0743 111.1417 111.1668 108.7004 108.6788 106.9767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 6 7 2 2 3 3 7 7 2 2 3 3 6 6 1 1 12 12 12 13 13 13 14 14 14 8 8 8 13 13 13 14 14 14 8 8 8 12 12 12 14 14 14 8 8 8 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 9 9 9 16 16 16 17 17 17 9 9 9 15 15 15 17 17 17 9 9 9 15 15 15 16 16 16 1 1 1 51 51 51 1 1 1 52 52 52 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 2 2 20 20 2 2 19 19 18 18 53 53 18 18 54 54 19 19 55 55 20 20 56 56 21 21 21 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 18 18 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 10 10 10 10 10 10 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 18 18 18 10 51 10 51 10 51 11 52 11 52 11 52 19 20 10 25 26 10 25 26 10 25 26 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 11 27 28 11 27 28 11 27 28 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 8 29 30 8 29 30 9 31 32 9 31 32 6 29 30 6 29 30 6 29 30 7 31 32 7 31 32 7 31 32 21 53 21 53 22 54 22 54 23 55 23 55 23 56 23 56 22 24 22 24 21 24 21 24 57 58 59 57 58 59 -46.1321 80.0007 -169.4636 -170.1565 56.3694 -46.9035 179.6223 79.999 -53.4752 69.2946 -62.5462 -52.0971 176.0621 -179.9998 48.1594 -30.0039 150.0235 -61.4715 177.2815 60.1475 178.5316 57.2846 -59.8494 58.5305 -62.7165 -179.8506 -168.4596 73.3022 -49.3608 -48.4651 -166.7033 70.6337 71.5382 -46.7 -169.363 -60.1023 179.9184 59.9251 179.8955 59.9161 -60.0771 59.8957 -60.0837 179.923 168.737 49.6322 -73.019 -71.2565 169.6387 46.9875 48.7425 -70.3623 166.9865 -61.4605 177.3361 60.0991 58.5313 -62.6722 -179.9091 178.5297 57.3262 -59.9107 -49.6178 72.6959 -168.8718 -171.229 -48.9154 69.5169 72.0242 -165.6621 -47.2298 49.8682 169.1313 -72.4523 171.4923 -69.2446 49.1718 -71.7622 47.501 165.9174 -59.9388 59.8021 179.938 178.4212 -61.838 58.298 61.6768 -178.5824 -58.4464 -175.744 62.2571 -53.8555 -39.8763 -161.8752 82.0122 -173.9304 -52.1421 63.9206 -39.7534 82.0349 -161.9024 178.0428 -63.2231 59.2583 -63.0429 55.6913 178.1726 59.1647 177.8989 -59.6198 178.0399 59.3079 -63.1222 -62.5946 178.6734 56.2433 58.7317 -60.0003 177.5696 -179.9712 -0.0121 0.0014 179.9604 179.9651 -0.0651 -0.0074 179.9623 -0.0059 -179.8949 -179.9667 0.1442 0.0179 179.8892 -179.952 -0.0808 0.0164 179.9931 179.904 -0.1194 -0.0224 -179.9991 -179.8918 0.1315 90.4769 -149.0383 -29.9971 -89.5464 30.9384 149.9796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 327 354 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 59 59 59 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= 23871 NPrTT= 117011 LenC2= 19122 LenP2D= 55542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.54D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00131 0.00223 0.00238 0.00254 0.00260 0.00286 0.00324 0.00358 0.00443 0.00500 0.00581 0.00743 0.00754 0.00941 0.01472 0.01643 0.01980 0.02127 0.02157 0.02161 0.02164 0.02172 0.02175 0.02209 0.02382 0.02551 0.03031 0.03584 0.03775 0.04541 0.04733 0.04804 0.04900 0.04949 0.04988 0.05106 0.05181 0.05290 0.05486 0.05597 0.05675 0.05738 0.05753 0.05776 0.05782 0.05783 0.05794 0.05799 0.05806 0.05834 0.05857 0.05872 0.05938 0.07087 0.07312 0.08336 0.08937 0.09052 0.09596 0.10150 0.10504 0.12211 0.12599 0.12757 0.12832 0.13151 0.14485 0.14551 0.14594 0.14774 0.15559 0.15829 0.15896 0.15924 0.15944 0.15982 0.15986 0.15997 0.15998 0.16000 0.16002 0.16006 0.16008 0.16013 0.16019 0.16033 0.16034 0.16045 0.16073 0.16085 0.16113 0.16141 0.16200 0.16234 0.16335 0.16383 0.16582 0.17680 0.19422 0.20590 0.21940 0.22125 0.22670 0.23062 0.23336 0.24166 0.24967 0.25032 0.26532 0.27992 0.28973 0.29144 0.29337 0.30075 0.30246 0.30416 0.30458 0.31184 0.32827 0.33440 0.33658 0.33971 0.34019 0.34061 0.34174 0.34200 0.34223 0.34248 0.34255 0.34274 0.34285 0.34310 0.34331 0.34359 0.34363 0.34369 0.34376 0.34379 0.34390 0.34394 0.34405 0.34455 0.34537 0.34547 0.34564 0.34652 0.34780 0.34805 0.34913 0.35077 0.35187 0.35231 0.35445 0.35670 0.37398 0.37967 0.39010 0.39342 0.41544 0.42316 0.42994 0.43656 0.44537 0.45319 0.46491 0.46773 0.47138 0.48342 0.51048 0.69683 RFO step: Lambda=-5.22109214D-08. 1 2 3 0.00250639 0.00000230 0.00000000 0.00000129 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 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 3.32032 3.02460 3.26075 3.26232 2.71913 2.92422 2.88720 2.89498 2.90443 2.92895 2.89000 2.89267 2.89736 2.78542 1.93094 2.77962 1.93118 2.93655 2.08550 2.08672 2.93699 2.08665 2.08627 2.08527 2.08407 2.08570 2.08179 2.08028 2.07847 2.08045 2.08043 2.07977 2.08003 2.07940 2.08090 2.07710 2.08023 2.07770 2.08003 2.07940 2.08000 2.07655 2.07964 2.07976 2.07994 2.66933 2.66600 2.67523 2.06846 2.66840 2.06832 2.68474 2.07199 2.68794 2.07103 2.86633 2.09077 2.08691 2.08435 1.97721 1.95845 1.66220 1.89161 2.12953 1.83378 2.09739 1.93546 1.87298 1.93403 1.90584 1.91852 1.89587 1.93553 1.93272 1.88304 1.91397 1.90079 1.89688 2.10103 2.09776 2.08104 2.18568 2.03029 2.05593 2.01016 1.84210 1.86154 1.90703 1.94448 1.89283 2.01512 1.85497 1.85924 1.90997 1.92872 1.89090 1.93425 1.88686 1.87911 1.92785 1.94773 1.88591 1.92249 1.87451 1.89211 1.94267 1.94023 1.88978 1.90150 1.91081 1.90641 1.90838 1.91560 1.92099 1.89942 1.90302 1.90642 1.92128 1.91725 1.91623 1.89202 1.90630 1.91435 1.93940 1.90546 1.90621 1.90528 1.91310 1.89979 1.92341 1.91378 1.90830 1.90258 1.89711 1.91744 1.91920 1.91654 1.91084 1.90349 1.90554 1.90389 1.91830 1.91688 1.91558 2.11556 2.04796 2.11824 2.07062 2.09984 2.11263 2.07668 2.09269 2.11358 2.12232 2.07828 2.08203 2.11917 2.08017 2.08378 2.05925 2.11670 2.10676 1.93195 1.95158 1.95509 1.86269 1.86995 1.88822 -0.91861 1.23042 3.12632 -2.04735 1.00574 0.14912 -3.08098 2.45139 -0.77871 0.44858 -2.85815 -1.67549 1.30096 2.45040 -0.85634 1.08062 -2.11756 -1.13648 3.04172 1.03071 3.06650 0.96152 -1.04949 0.99918 -1.10580 -3.11681 3.13227 1.04606 -1.05854 -1.09058 3.10639 1.00179 0.98761 -1.09860 3.07999 -1.10407 3.08312 0.98906 3.07999 0.98399 -1.11007 0.98778 -1.10822 3.08091 2.77755 0.66203 -1.42656 -1.36013 2.80754 0.71894 0.72416 -1.39136 2.80324 -0.98073 -3.10182 1.16763 1.14828 -0.97281 -2.98654 -3.06102 1.10108 -0.91265 -0.94509 1.16318 -3.03355 -3.08502 -0.97675 1.10971 1.12449 -3.05042 -0.96397 0.97588 3.06774 -1.12495 3.11748 -1.07385 1.01664 -1.08962 1.00224 3.09274 -1.00989 1.08643 -3.10350 -3.11212 -1.01579 1.07746 1.08672 -3.10014 -1.00689 1.33313 -0.78196 -2.81545 -1.72081 2.44729 0.41380 1.36238 -2.80242 -0.76408 -1.61187 0.50651 2.54485 -2.69378 -0.60305 1.49531 -0.62466 1.46606 -2.71876 1.46646 -2.72599 -0.62763 -2.99990 1.20606 -0.90223 -0.90869 -2.98592 1.18898 1.17214 -0.90508 -3.01337 3.07835 -0.04878 -0.00437 -3.13150 -3.07315 0.04500 0.01177 3.12991 -0.00817 -3.11369 3.11885 0.01333 -0.00690 3.12185 -3.12475 0.00400 0.01274 -3.09583 3.11818 0.00961 -0.00508 3.10369 -3.13380 -0.02503 1.78671 -2.42211 -0.29913 -1.32096 0.75340 2.87638 -0.00010 0.00000 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00001 -0.00006 0.00011 -0.00002 -0.00027 0.00027 0.00016 -0.00003 0.00003 -0.00007 0.00001 0.00004 0.00003 -0.00006 0.00008 -0.00002 0.00003 0.00004 -0.00007 -0.00003 0.00011 -0.00012 -0.00004 0.00017 0.00007 -0.00018 -0.00001 0.00002 0.00006 0.00014 -0.00004 0.00001 0.00009 -0.00002 -0.00006 0.00003 -0.00005 0.00018 0.00000 -0.00002 -0.00009 -0.00003 -0.00004 -0.00014 -0.00004 0.00020 -0.00003 0.00010 -0.00010 0.00002 -0.00004 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00005 -0.00006 0.00003 -0.00003 -0.00004 0.00000 -0.00008 0.00014 0.00001 -0.00002 0.00003 -0.00008 0.00001 -0.00004 0.00004 0.00003 -0.00004 -0.00008 0.00006 0.00006 0.00001 0.00000 0.00004 0.00003 0.00002 -0.00007 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00005 -0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00005 -0.00005 0.00002 -0.00003 -0.00011 0.00023 -0.00062 -0.00113 -0.00069 -0.00120 -0.00085 -0.00137 0.00006 0.00157 0.00012 0.00163 0.00009 0.00160 0.00027 0.00032 -0.00034 -0.00030 -0.00026 -0.00035 -0.00031 -0.00027 -0.00036 -0.00032 -0.00029 -0.00084 -0.00085 -0.00083 -0.00082 -0.00083 -0.00081 -0.00075 -0.00076 -0.00074 -0.00043 -0.00035 -0.00036 -0.00041 -0.00034 -0.00034 -0.00048 -0.00041 -0.00041 -0.00144 -0.00158 -0.00150 -0.00150 -0.00165 -0.00157 -0.00145 -0.00159 -0.00151 0.00032 0.00032 0.00035 0.00036 0.00037 0.00039 0.00032 0.00032 0.00035 -0.00008 -0.00015 -0.00016 -0.00016 -0.00023 -0.00024 -0.00011 -0.00018 -0.00019 -0.00038 -0.00039 -0.00041 -0.00039 -0.00039 -0.00041 -0.00037 -0.00038 -0.00039 -0.00032 -0.00036 -0.00034 -0.00026 -0.00030 -0.00028 -0.00027 -0.00032 -0.00029 -0.00037 -0.00037 -0.00032 0.00012 0.00012 0.00018 -0.00072 -0.00086 -0.00088 -0.00226 -0.00240 -0.00242 0.00122 0.00127 0.00114 0.00113 0.00119 0.00105 0.00121 0.00127 0.00114 0.00167 0.00183 0.00190 0.00175 0.00190 0.00198 0.00167 0.00182 0.00190 0.00008 0.00003 0.00002 -0.00002 -0.00009 -0.00004 -0.00004 0.00001 -0.00001 -0.00005 0.00004 -0.00001 0.00004 0.00010 -0.00001 0.00006 0.00001 0.00006 0.00006 0.00011 -0.00003 -0.00008 -0.00009 -0.00014 -0.00322 -0.00318 -0.00315 -0.00317 -0.00312 -0.00310 3.32008 3.02457 3.26074 3.26208 2.71912 2.92420 2.88719 2.89497 2.90467 2.92895 2.88998 2.89276 2.89733 2.78549 1.93095 2.77965 1.93114 2.93656 2.08550 2.08674 2.93699 2.08665 2.08626 2.08527 2.08407 2.08570 2.08185 2.08028 2.07846 2.08046 2.08044 2.07978 2.08004 2.07938 2.08093 2.07711 2.08021 2.07770 2.08002 2.07940 2.08000 2.07654 2.07965 2.07976 2.07995 2.66934 2.66598 2.67523 2.06847 2.66842 2.06832 2.68476 2.07199 2.68793 2.07103 2.86633 2.09079 2.08688 2.08437 1.97720 1.95839 1.66231 1.89159 2.12926 1.83405 2.09755 1.93543 1.87301 1.93396 1.90585 1.91856 1.89590 1.93547 1.93280 1.88302 1.91400 1.90083 1.89681 2.10101 2.09787 2.08092 2.18564 2.03046 2.05599 2.00998 1.84209 1.86156 1.90709 1.94463 1.89279 2.01513 1.85506 1.85922 1.90991 1.92875 1.89084 1.93443 1.88686 1.87909 1.92776 1.94769 1.88587 1.92235 1.87447 1.89232 1.94264 1.94032 1.88969 1.90152 1.91078 1.90640 1.90840 1.91561 1.92100 1.89943 1.90302 1.90647 1.92121 1.91728 1.91621 1.89198 1.90629 1.91426 1.93954 1.90546 1.90619 1.90531 1.91303 1.89980 1.92337 1.91382 1.90833 1.90254 1.89703 1.91750 1.91926 1.91655 1.91083 1.90353 1.90557 1.90391 1.91823 1.91687 1.91557 2.11554 2.04798 2.11824 2.07064 2.09985 2.11260 2.07665 2.09274 2.11355 2.12230 2.07828 2.08204 2.11920 2.08016 2.08376 2.05924 2.11669 2.10678 1.93193 1.95157 1.95510 1.86274 1.86990 1.88824 -0.91864 1.23032 3.12655 -2.04797 1.00461 0.14842 -3.08218 2.45053 -0.78007 0.44865 -2.85658 -1.67537 1.30259 2.45049 -0.85473 1.08089 -2.11724 -1.13682 3.04143 1.03045 3.06615 0.96121 -1.04976 0.99882 -1.10612 -3.11710 3.13143 1.04521 -1.05937 -1.09140 3.10556 1.00098 0.98686 -1.09936 3.07924 -1.10449 3.08277 0.98871 3.07958 0.98365 -1.11041 0.98730 -1.10863 3.08050 2.77612 0.66045 -1.42806 -1.36163 2.80589 0.71738 0.72272 -1.39295 2.80173 -0.98042 -3.10150 1.16797 1.14864 -0.97244 -2.98615 -3.06070 1.10140 -0.91231 -0.94517 1.16303 -3.03371 -3.08518 -0.97698 1.10947 1.12438 -3.05061 -0.96416 0.97550 3.06735 -1.12536 3.11709 -1.07425 1.01623 -1.08999 1.00186 3.09234 -1.01021 1.08607 -3.10384 -3.11238 -1.01610 1.07718 1.08645 -3.10046 -1.00718 1.33276 -0.78233 -2.81576 -1.72068 2.44742 0.41398 1.36167 -2.80328 -0.76497 -1.61412 0.50412 2.54243 -2.69256 -0.60178 1.49646 -0.62353 1.46725 -2.71770 1.46767 -2.72473 -0.62650 -2.99822 1.20789 -0.90033 -0.90694 -2.98401 1.19096 1.17381 -0.90326 -3.01148 3.07842 -0.04875 -0.00435 -3.13152 -3.07323 0.04495 0.01173 3.12992 -0.00818 -3.11374 3.11888 0.01332 -0.00686 3.12195 -3.12476 0.00406 0.01275 -3.09577 3.11824 0.00972 -0.00510 3.10361 -3.13389 -0.02517 1.78349 -2.42528 -0.30228 -1.32413 0.75028 2.87328 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000009 0.009657 0.002507 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.798486e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 1 1 2 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 24 2 3 6 7 18 8 12 13 14 9 15 16 17 10 51 11 52 10 25 26 11 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 19 20 21 53 22 54 23 55 23 56 24 57 58 59 1.757 1.6005 1.7255 1.7263 1.4389 1.5474 1.5278 1.532 1.537 1.5499 1.5293 1.5307 1.5332 1.474 1.0218 1.4709 1.0219 1.554 1.1036 1.1042 1.5542 1.1042 1.104 1.1035 1.1028 1.1037 1.1016 1.1008 1.0999 1.1009 1.1009 1.1006 1.1007 1.1004 1.1012 1.0992 1.1008 1.0995 1.1007 1.1004 1.1007 1.0989 1.1005 1.1006 1.1007 1.4125 1.4108 1.4157 1.0946 1.4121 1.0945 1.4207 1.0965 1.4224 1.0959 1.5168 1.1064 1.1043 1.103 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 2 2 2 3 3 6 1 8 8 8 12 12 13 9 9 9 15 15 16 1 1 10 1 1 11 4 4 4 10 10 25 5 5 5 11 11 27 6 6 6 8 8 29 7 7 7 9 9 31 4 4 4 33 33 34 4 4 4 36 36 37 4 4 4 39 39 40 5 5 5 42 42 43 5 5 5 45 45 46 5 5 5 48 48 49 2 2 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 23 23 23 57 57 58 1 1 1 1 1 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 3 6 7 6 7 7 18 12 13 14 13 14 14 15 16 17 16 17 17 10 51 51 11 52 52 10 25 26 25 26 26 11 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 19 20 20 21 53 53 22 54 54 23 55 55 23 56 56 22 24 24 57 58 59 58 59 59 113.2856 112.211 95.2372 108.3815 122.0132 105.0679 120.1714 110.894 107.3139 110.8117 109.1966 109.9231 108.6251 110.8977 110.7367 107.8902 109.6624 108.9073 108.683 120.3804 120.1929 119.235 125.2301 116.3269 117.7959 115.1738 105.5446 106.6582 109.2649 111.4107 108.451 115.4582 106.282 106.5264 109.433 110.5076 108.3404 110.8241 108.109 107.6652 110.4576 111.5967 108.0545 110.1508 107.4015 108.41 111.3069 111.1668 108.2766 108.9481 109.4814 109.2295 109.3422 109.7559 110.0645 108.8288 109.035 109.2298 110.081 109.8501 109.7922 108.4049 109.2227 109.6839 111.1194 109.1746 109.2178 109.1642 109.6127 108.8499 110.2033 109.6512 109.3378 109.0097 108.6966 109.8612 109.9621 109.8098 109.4828 109.062 109.1793 109.0847 109.9105 109.8292 109.7544 121.2128 117.3396 121.366 118.6378 120.3121 121.0447 118.9848 119.9021 121.0991 121.6002 119.0765 119.2914 121.4193 119.1847 119.392 117.9861 121.2782 120.7083 110.6924 111.8173 112.0187 106.7244 107.1405 108.1872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 6 7 2 2 3 3 7 7 2 2 3 3 6 6 1 1 12 12 12 13 13 13 14 14 14 8 8 8 13 13 13 14 14 14 8 8 8 12 12 12 14 14 14 8 8 8 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 9 9 9 16 16 16 17 17 17 9 9 9 15 15 15 17 17 17 9 9 9 15 15 15 16 16 16 1 1 1 51 51 51 1 1 1 52 52 52 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 2 2 20 20 2 2 19 19 18 18 53 53 18 18 54 54 19 19 55 55 20 20 56 56 21 21 21 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 18 18 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 10 10 10 10 10 10 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 18 18 18 10 51 10 51 10 51 11 52 11 52 11 52 19 20 10 25 26 10 25 26 10 25 26 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 11 27 28 11 27 28 11 27 28 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 8 29 30 8 29 30 9 31 32 9 31 32 6 29 30 6 29 30 6 29 30 7 31 32 7 31 32 7 31 32 21 53 21 53 22 54 22 54 23 55 23 55 23 56 23 56 22 24 22 24 21 24 21 24 57 58 59 57 58 -52.6326 70.4979 179.1248 -117.3044 57.6248 8.5437 -176.527 140.4541 -44.6166 25.7019 -163.7601 -95.9983 74.5397 140.3975 -49.0645 61.915 -121.3273 -65.1154 174.278 59.0556 175.6977 55.0911 -60.1313 57.249 -63.3577 -178.58 179.4658 59.9346 -60.65 -62.4856 177.9832 57.3986 56.586 -62.9452 176.4702 -63.2583 176.6498 56.669 176.4703 56.3784 -63.6024 56.5955 -63.4964 176.5229 159.1421 37.9317 -81.7357 -77.9297 160.8599 41.1925 41.4915 -79.7188 160.6137 -56.1919 -177.7212 66.9001 65.7916 -55.7377 -171.1164 -175.3833 63.0875 -52.2912 -54.1498 66.6455 -173.8096 -176.7586 -55.9634 63.5816 64.4283 -174.7764 -55.2315 55.9139 175.7684 -64.4551 178.6183 -61.5273 58.2493 -62.4304 57.4241 177.2007 -57.8625 62.2481 -177.8176 -178.3112 -58.2006 61.7337 62.2644 -177.625 -57.6907 76.3827 -44.8029 -161.3132 -98.5949 140.2195 23.7092 78.0589 -160.5668 -43.7788 -92.3532 29.0211 145.8091 -154.342 -34.5521 85.6752 -35.7905 83.9993 -155.7734 84.0222 -156.188 -35.9607 -171.8815 69.1022 -51.6939 -52.0641 -171.0804 68.1235 67.1588 -51.8575 -172.6536 176.3762 -2.7948 -0.2505 -179.4216 -176.0783 2.5781 0.6741 179.3305 -0.4679 -178.401 178.6968 0.7637 -0.3953 178.8688 -179.0351 0.229 0.7299 -177.3781 178.6587 0.5507 -0.2908 177.8285 -179.5535 -1.4342 102.3712 -138.7765 -17.1388 -75.6856 43.1667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.1812609999998 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 7.7322 -21.3509 -3.6564 23.0003 60.1653 -37.2241 -144.0655 36.9448 -1.4689 3.6552 100.5401 3.1507 -103.6908 36.9448 -1.4689 3.6552 504.4477 -204.1711 -21.3460 -276.0239 -339.1598 5.9089 11.4587 -34.1384 -7.8019 -13.7356 -3213.4396 -5477.3320 -642.3121 173.1458 13.3419 900.1114 0.2100 14.7304 12.4842 -1376.0020 -1377.3683 -1391.5481 44.6443 -26.9822 55.7647 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.1812609999998 AuxInfo=1/0/N:24,12,13,14,15,16,17,21,22,19,20,10,11,8,9,23,18,6,7,4,5,3,2,1/E:(2,3,4,5,6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)/CRV:8.3,9.3,10.3,11.3,16.3,17.3,20.4,21.4,22.1,24.4/rA:59P4OO1N4N4NNCCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s4;s5;s6s8;s7s9;s4;s4;s4;s5;s5;s5;s2;s18;s18;s19;s20;s21s22;s23;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s6;s7;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2807600 0.1226440 0.0971098 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 294 294 294 294 294 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 23871 NPrTT= 117011 LenC2= 20048 LenP2D= 59016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 7.67D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 296 299 299 299 300 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1376.76075371875 -1376.57467810360 0.186075615142 -1377.14404415084 -0.569366047238 -1377.28592304972 -0.141878898881 -1377.42061320882 -0.134690159093 -1377.43279543871 -0.012182229896 -1377.43421820214 -0.001422763433 -1377.43439132195 -0.000173119808 -1377.43440115061 -0.000009828661 -1377.43447648813 -0.000075337512 -1377.43448183950 -0.000005351376 -1377.43447898108 0.000002858425 -1377.43448277091 -0.000003789829 -1377.43448286404 -0.000000093132 -1377.43448286593 -0.000000001895 -1377.43448286613 -0.000000000192 -1377.43448286609 0.000000000034 -1377.43448287 17 1.373102900440e+03 -7.936401483843e+03 2.808248250558e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325856 IEndB= 325856 NGot= 939524096 MDV= 939316323 LenX= 939316323 LenY= 939214758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.04207467e+00 -8.40008008e+00 -1.43852388e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 15 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006609500 0.006061487 0.000067907 0.037449613 0.003057124 -0.044450324 -0.005274568 -0.001958402 0.079560572 0.002168149 -0.002306951 0.002604603 0.029743198 0.011940299 0.010502596 -0.027673593 -0.021908451 -0.034576444 0.025572231 -0.026390174 -0.027933275 -0.001661824 0.001314346 0.005040690 -0.012151131 -0.003851090 0.001454384 0.007015143 0.011086851 0.006588467 -0.009789774 0.002805535 0.007078731 -0.005228820 -0.007843122 0.001497469 0.002009823 0.001787484 0.000786353 -0.005198355 -0.007072193 0.001832060 0.005316051 -0.002888350 0.000682628 0.004943228 -0.000240032 -0.002999335 -0.008089556 0.001550275 0.000666701 -0.023469158 0.028416268 0.006357846 -0.011302009 -0.003780080 0.004453566 0.015920869 -0.002482311 -0.004283853 -0.000601381 -0.006946176 0.000115903 0.006871565 -0.001134955 -0.002874613 -0.010563860 0.014214911 0.001106004 -0.005256109 0.006119774 -0.002552886 -0.002050592 0.003749649 -0.000295271 0.001430610 -0.001442357 -0.004933384 -0.001662516 -0.003976749 0.001229811 -0.000390399 0.000646432 -0.005418851 -0.002856842 0.000034406 0.005578909 0.003317926 -0.013832582 0.004558407 0.008420195 0.010363308 -0.000219398 0.001764181 -0.000558593 0.005817091 -0.000649333 -0.004380303 0.000181124 0.002539466 0.001125144 0.000729878 0.002859103 -0.001322638 -0.003039530 -0.004171107 0.001672321 -0.001398934 -0.002454301 -0.003385913 0.000430208 -0.000425535 -0.001494948 -0.004729423 -0.002986524 -0.002482731 0.002121800 -0.002264739 0.003374612 0.001669812 0.001415029 0.002342493 0.001894235 -0.000855492 0.002451728 -0.004011365 -0.002455731 0.002389664 0.000011919 0.003793557 0.001264812 -0.000394741 -0.001250739 -0.003199214 0.003195327 0.003560872 -0.000198913 0.001554999 -0.002503054 0.000625644 0.002156833 0.001120165 -0.004919561 0.000303223 0.001538076 -0.000964419 -0.004824298 0.003417464 0.000298238 0.000306324 -0.003078323 0.010940246 -0.010685982 -0.005590887 -0.006355869 -0.008419890 0.000136496 -0.008464986 0.000188726 0.005999202 -0.001422368 -0.002175213 -0.005417564 0.001046884 0.001650657 0.001163532 0.005221899 -0.001016375 -0.001428756 0.005296462 0.006288447 0.001651208 0.005705622 -0.000881354 -0.005774878 0.000300516 0.001850530 0.079560572 0.010728761 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1377.51431876392 -1377.51433330009 -0.000014536173 -1377.51433306301 0.000000237078 -1377.51433335428 -0.000000291268 -1377.51433336610 -0.000000011818 -1377.51433336980 -0.000000003704 -1377.51433337013 -0.000000000328 -1377.51433337009 0.000000000043 -1377.51433337 8 1.371111032382e+03 -8.087664429846e+03 2.884890006323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325856 IEndB= 325856 NGot= 939524096 MDV= 939316323 LenX= 939316323 LenY= 939214758 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.703676 -18.989871 -18.934341 -14.353250 -14.344050 -14.224624 -14.224594 -10.174443 -10.165877 -10.164440 -10.162925 -10.162847 -10.162269 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38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 0.74213 1.22748 0.95214 1.02795 1.02131 0.16411 1.83116 1.83043 1.83482 0.16512 0.16532 0.16401 0.58567 0.57319 0.61800 0.34023 0.32833 0.15573 1.13207 0.85966 0.91213 0.92575 1.24701 1.03282 1.24814 0.46588 0.24756 0.47913 1.13257 0.85909 0.95730 1.00454 1.19290 1.18683 1.00055 0.45091 0.44554 0.32151 1.15944 0.83086 0.83158 0.75352 1.00074 0.99795 1.00253 0.16508 0.17745 0.16995 1.15943 0.83086 0.83147 0.75418 0.99982 1.00093 1.00122 0.17202 0.17135 0.17142 1.15917 0.83107 0.80606 0.85580 1.10367 1.06392 0.96156 0.38438 0.30658 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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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 0.74220 1.22740 0.95327 1.02785 1.02295 0.21775 1.82982 1.82869 1.83143 0.16556 0.16583 0.16484 0.56338 0.54307 0.58257 0.27586 0.29300 0.20738 1.13237 0.85937 0.93331 0.95973 1.12694 1.01713 1.27161 0.41740 0.36585 0.48114 1.13268 0.85909 0.95979 1.01449 1.17174 1.11003 1.04135 0.47348 0.43693 0.39859 1.15948 0.83084 0.83127 0.77034 0.99475 0.99324 0.99309 0.17989 0.17203 0.18105 1.15948 0.83085 0.83106 0.77093 0.99398 0.99393 0.99393 0.18233 0.17798 0.17876 1.15916 0.83132 0.80117 0.80191 0.99968 1.13333 0.97214 0.30713 0.43225 0.29008 1.15912 0.83134 0.79795 0.80703 0.92860 1.03886 1.14595 0.23923 0.33485 0.48039 1.17443 0.81399 0.74002 0.64397 0.83694 0.86585 0.89877 0.08223 0.09638 0.16361 1.17444 0.81403 0.74181 0.63163 0.83934 0.84874 0.91097 0.13534 0.12670 0.09688 1.17429 0.81429 0.72802 0.65607 0.78710 0.88437 0.96656 0.03391 0.12970 0.19710 1.17429 0.81428 0.72871 0.65467 0.83863 0.91554 0.88451 0.05663 0.17917 0.10405 1.17430 0.81423 0.73838 0.71382 0.90091 0.88647 0.88509 0.15230 0.14815 0.14452 1.17431 0.81418 0.73874 0.71634 0.88125 0.85428 0.93137 0.13924 0.12601 0.17900 1.17430 0.81422 0.73809 0.72645 0.94216 0.90188 0.82734 0.17737 0.15609 0.11851 1.17429 0.81424 0.73835 0.71488 0.81936 0.98567 0.86803 0.09803 0.20948 0.12969 1.17430 0.81423 0.73878 0.71171 0.94480 0.74965 0.97679 0.17382 0.06046 0.19495 1.17431 0.81420 0.73968 0.70910 0.95222 0.94524 0.76901 0.18100 0.18062 0.07208 1.17446 0.81403 0.76689 0.34243 0.76766 0.85304 0.90512 0.06693 0.02010 -0.04959 1.17437 0.81408 0.75152 0.53444 0.85705 0.88872 0.87787 0.17500 0.20497 0.07305 1.17438 0.81407 0.75242 0.55323 0.85163 0.85459 0.91217 0.17143 0.11069 0.19092 1.17441 0.81406 0.75204 0.56397 0.84136 0.85429 0.91004 0.18496 0.11068 0.19779 1.17441 0.81407 0.75402 0.56170 0.83810 0.87386 0.89371 0.15169 0.19722 0.06746 1.17446 0.81404 0.76091 0.40219 0.83195 0.84743 0.88035 0.01740 -0.01576 -0.13061 1.17417 0.81435 0.72288 0.73689 0.89486 0.91644 0.92847 0.17571 0.20446 0.21528 0.50860 0.19252 0.51102 0.21823 0.50935 0.20326 0.51048 0.21651 0.51020 0.21899 0.51141 0.21725 0.51247 0.22058 0.50964 0.21638 0.50566 0.21780 0.50934 0.21570 0.50696 0.22288 0.50625 0.21067 0.50632 0.22251 0.50723 0.22462 0.50737 0.22390 0.50148 0.18585 0.50880 0.22896 0.50670 0.21960 0.50886 0.21760 0.50536 0.22016 0.50645 0.22096 0.50570 0.22318 0.50839 0.22516 0.50651 0.22215 0.50639 0.22093 0.50557 0.22133 0.48262 0.15331 0.48305 0.14571 0.50862 0.20637 0.51027 0.22586 0.51343 0.22622 0.51227 0.22653 0.50324 0.23410 0.50690 0.25575 0.50925 0.26014 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 P O O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.357164 -0.564854 -0.598191 -0.105987 -0.113232 -0.728164 -0.763319 -0.316182 -0.319867 -0.371412 -0.350476 -0.558172 -0.554716 -0.576394 -0.552018 -0.539478 -0.537478 0.338941 -0.351077 -0.385544 -0.403612 -0.326243 0.417648 -0.783504 0.298880 0.270744 0.287389 0.273012 0.270803 0.271337 0.266958 0.273973 0.276540 0.274958 0.270161 0.283082 0.271175 0.268146 0.268732 0.312672 0.262242 0.273703 0.273545 0.274477 0.272586 0.271118 0.266448 0.271334 0.272683 0.273097 0.364077 0.371239 0.285005 0.263870 0.260351 0.261199 0.262659 0.237358 0.230611 2.00000 2.51177710e+00 -3.59270371e+00 -9.56391541e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3843 -9.1317 -2.4309 11.4043 64.1852 -101.2513 -119.0080 26.6829 19.5856 16.9261 116.2099 -49.2266 -66.9833 26.6829 19.5856 16.9261 407.5270 128.2089 22.4186 -147.9942 -110.4540 81.6374 -5.5158 35.9068 -21.5662 -26.6219 -3881.1596 -3181.0840 -1359.9868 339.5017 426.5458 62.4949 -397.1141 -129.7209 -454.0264 -1446.5453 -1462.1042 -751.2236 -27.2251 -31.3465 -44.6455 0 -1377.5143334 8.827E-9 1.568E-5 86.3992194,-36.5987883,-49.8004312,19.8380795,14.5614282,12.5841446 C01 [X(C17H35N4O2P1)] 1.8467654 -1.7417807 -0.5690776 @ 0.000064704 0.000122416 0.000022712 -0.000018232 -0.000101406 -0.000022125 -0.000007330 -0.000000033 -0.000007906 -0.000014179 0.000006767 -0.000011257 0.000036965 0.000004434 0.000011400 0.000004756 -0.000020954 -0.000027143 -0.000010201 -0.000031171 0.000014555 0.000001221 0.000006203 -0.000000979 -0.000015915 -0.000028597 -0.000011337 -0.000004268 0.000001279 0.000019256 -0.000025129 0.000000148 -0.000006703 -0.000006791 0.000002477 0.000003606 -0.000000260 0.000006281 -0.000006579 -0.000001662 -0.000001965 0.000018871 -0.000006643 -0.000009175 0.000000961 -0.000001506 0.000001671 -0.000009872 -0.000013371 0.000011449 -0.000020675 -0.000009362 0.000005439 0.000019670 -0.000001113 0.000004288 -0.000001581 0.000015721 0.000000940 -0.000006896 0.000008346 0.000006608 0.000002349 -0.000000948 -0.000010166 0.000001205 0.000002541 0.000005225 -0.000002091 0.000001516 0.000005828 -0.000007542 0.000002792 0.000010636 0.000005860 -0.000005870 -0.000002535 0.000004537 -0.000006126 -0.000010859 -0.000003527 0.000003704 0.000001695 0.000002111 -0.000001443 0.000004709 -0.000005619 -0.000005822 0.000005284 -0.000000901 -0.000007346 -0.000009696 0.000002045 0.000005490 0.000006042 -0.000013679 0.000000770 0.000002978 0.000006421 -0.000001471 0.000006446 0.000002505 -0.000001937 0.000005662 0.000005727 -0.000001867 0.000001104 0.000005132 -0.000003844 0.000006010 0.000005308 -0.000000708 0.000004967 0.000002109 -0.000000629 0.000004856 -0.000002527 0.000003134 -0.000003796 0.000001583 0.000001947 0.000003265 0.000005268 -0.000002634 -0.000001509 -0.000004340 0.000000278 -0.000008054 0.000001353 -0.000000230 -0.000008777 -0.000005447 0.000005636 -0.000001522 0.000003041 0.000003400 -0.000006605 -0.000003367 0.000001679 -0.000001620 0.000000461 0.000003675 -0.000008512 0.000000466 -0.000001664 -0.000006294 0.000002695 0.000006611 -0.000005673 -0.000001274 -0.000013089 -0.000012998 0.000001086 -0.000013555 0.000017220 0.000001819 0.000005143 0.000005092 0.000001980 0.000000243 -0.000000030 0.000002093 0.000002393 0.000004516 0.000001137 0.000001277 -0.000000187 -0.000001543 0.000008910 -0.000001574 0.000009130 0.000013792 0.000009744 -0.000000783 -0.000001496 0.000002026 -0.000002761 323.1812609999998 AuxInfo=1/0/N:24,12,13,14,15,16,17,21,22,19,20,10,11,8,9,23,18,6,7,4,5,3,2,1/E:(2,3,4,5,6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)/CRV:8.3,9.3,10.3,11.3,16.3,17.3,20.4,21.4,22.1,24.4/rA:59P4OO1N4N4NNCCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s4;s5;s6s8;s7s9;s4;s4;s4;s5;s5;s5;s2;s18;s18;s19;s20;s21s22;s23;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s6;s7;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000030470 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C17H35N4O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.1812609999998 2 1 AuxInfo=1/0/N:24,12,13,14,15,16,17,21,22,19,20,10,11,8,9,23,18,6,7,4,5,3,2,1/E:(2,3,4,5,6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)/CRV:8.3,9.3,10.3,11.3,16.3,17.3,20.4,21.4,22.1,24.4/rA:59P4OO1N4N4NNCCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s4;s5;s6s8;s7s9;s4;s4;s4;s5;s5;s5;s2;s18;s18;s19;s20;s21s22;s23;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s6;s7;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30030.inp" -scrdir="/scratch/" chk=000030470-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 000030470 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 31 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000380 0.000081 0.079928 0.022448 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.092405e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2454.1490669319 318 728 318 97 97 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 59 59 59 1.00e+00 60 F C17H35N4O2P(2+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.1812609999998 AuxInfo=1/0/N:24,12,13,14,15,16,17,21,22,19,20,10,11,8,9,23,18,6,7,4,5,3,2,1/E:(2,3,4,5,6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)/CRV:8.3,9.3,10.3,11.3,16.3,17.3,20.4,21.4,22.1,24.4/rA:59P4OO1N4N4NNCCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s4;s5;s6s8;s7s9;s4;s4;s4;s5;s5;s5;s2;s18;s18;s19;s20;s21s22;s23;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s6;s7;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2807600 0.1226440 0.0971098 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= 23871 NPrTT= 117011 LenC2= 20048 LenP2D= 59016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 7.67D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 298 299 299 300 302 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1376.87188360131 -1376.58318940576 0.288694195548 -1377.04649137697 -0.463301971204 -1376.11172362876 0.934767748204 -1377.48252812514 -1.370804496372 -1377.50650647634 -0.023978351206 -1377.51344873384 -0.006942257501 -1377.51404664582 -0.000597911974 -1377.51413314066 -0.000086494845 -1377.51414040641 -0.000007265745 -1377.51435522973 -0.000214823321 -1377.51435985322 -0.000004623495 -1377.51435800619 0.000001847033 -1377.51436036651 -0.000002360321 -1377.51436043384 -0.000000067333 -1377.51436043586 -0.000000002018 -1377.51436043598 -0.000000000117 -1377.51436043599 -0.000000000016 -1377.51436044 18 1.371110958174e+03 -8.087664645703e+03 2.884890260161e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326392 IEndB= 326392 NGot= 939524096 MDV= 939315787 LenX= 939315787 LenY= 939214222 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 939523184 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= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.14D-14 1.00D-09 XBig12= 2.97D+02 7.07D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 7.61D+01 1.55D+00. 177 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 2.57D-01 6.17D-02. 177 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 4.48D-05 4.56D-04. 78 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 3.13D-09 3.94D-06. 6 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 2.16D-13 5.01D-08. 2 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 4.42D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 794 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.459 -23.345 238.787 -8.518 1.573 202.292 372.329 -52.755 386.059 -25.214 -7.021 409.997 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10690.300S Mon May 1 21:12:59 2017 -76.70367 -18.98987 -18.93432 -14.35324 -14.34406 -14.22460 -14.22460 -10.17444 -10.16589 -10.16444 -10.16292 -10.16284 -10.16226 -10.15849 -10.15708 -10.15545 -10.14843 -10.14684 -10.08821 -10.08654 -10.08544 -10.08059 -10.07802 -10.04327 -6.67289 -4.88975 -4.88877 -4.88844 -1.15627 -1.15085 -1.14180 -1.08790 -1.04201 -1.03232 -0.95382 -0.92243 -0.90816 -0.89989 -0.89832 -0.89220 -0.88717 -0.86991 -0.85435 -0.84068 -0.81924 -0.79327 -0.77681 -0.76809 -0.75117 -0.73033 -0.71495 -0.69931 -0.69626 -0.69182 -0.68936 -0.68275 -0.68163 -0.67350 -0.65972 -0.65154 -0.62680 -0.62383 -0.61871 -0.61327 -0.60567 -0.60443 -0.59427 -0.59152 -0.58481 -0.58187 -0.57885 -0.57829 -0.57752 -0.57665 -0.57341 -0.57003 -0.56898 -0.56785 -0.56625 -0.56159 -0.55598 -0.55174 -0.54677 -0.53931 -0.53396 -0.52592 -0.50655 -0.48923 -0.47939 -0.47457 -0.46223 -0.44959 -0.43980 -0.43021 -0.41801 -0.40459 -0.38394 -0.23507 -0.21856 -0.21112 -0.20478 -0.19648 -0.18140 -0.16242 -0.15554 -0.14899 -0.14750 -0.14526 -0.14239 -0.13919 -0.13738 -0.13389 -0.13189 -0.12393 -0.12098 -0.11670 -0.10730 -0.09934 -0.08970 -0.08457 -0.08277 -0.08071 -0.07840 -0.07554 -0.07155 -0.06980 -0.06775 -0.06591 -0.06374 -0.05894 -0.05707 -0.05600 -0.04964 -0.04716 -0.03167 -0.02996 -0.02744 -0.02485 -0.02181 -0.01899 -0.01645 -0.01512 -0.00748 -0.00715 0.00116 0.00956 0.01099 0.01268 0.01699 0.02016 0.02274 0.02691 0.03379 0.03922 0.04213 0.04738 0.05541 0.06345 0.07347 0.07505 0.07726 0.08326 0.08590 0.08821 0.09042 0.09256 0.10012 0.10320 0.10670 0.11542 0.11611 0.12039 0.12449 0.12701 0.12882 0.13692 0.14281 0.14827 0.15280 0.15461 0.15716 0.17005 0.17453 0.17875 0.18536 0.18918 0.19307 0.20086 0.20246 0.20995 0.22102 0.22172 0.22981 0.23085 0.23593 0.24444 0.24614 0.25767 0.26415 0.26994 0.27192 0.27958 0.30538 0.31314 0.32967 0.33851 0.35767 0.37115 0.38792 0.40806 0.41301 0.42452 0.43399 0.44558 0.45107 0.45547 0.46154 0.47530 0.48084 0.48878 0.49951 0.50866 0.55539 0.56774 0.57347 0.57613 0.58441 0.60771 0.62331 0.64366 0.65083 0.66309 0.67786 0.69617 0.70255 0.70981 0.71388 0.72400 0.72513 0.73137 0.74043 0.74900 0.76873 0.77362 0.78368 0.78591 0.79490 0.80780 0.81634 0.82454 0.83799 0.84529 0.84830 0.85550 0.86615 0.87575 0.87652 0.88343 0.89399 0.90374 0.91460 0.91721 0.92430 0.93372 0.93462 0.94045 0.96873 0.97250 0.98682 0.99949 1.01311 1.01721 1.02073 1.03326 1.04271 1.05377 1.08128 1.09025 1.09989 1.10699 1.13354 1.16903 1.17861 1.19002 1.23044 1.32224 1.32655 1.36633 1.44555 1.56632 4.47684 4.51424 4.62239 6.07944 22.11670 22.24105 22.25461 22.32703 22.33376 22.34907 22.35026 22.35524 22.36174 22.36702 22.39748 22.40344 22.41438 22.44311 22.49108 22.51553 22.60170 31.21276 31.22496 31.25534 31.26890 41.31923 41.35812 166.44219 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 P O O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.357340 -0.564848 -0.598211 -0.105943 -0.113155 -0.728354 -0.763286 -0.316387 -0.319879 -0.371291 -0.350419 -0.558160 -0.554859 -0.576400 -0.552046 -0.539521 -0.537558 0.339074 -0.351187 -0.385691 -0.403703 -0.326369 0.417795 -0.783500 0.298916 0.270756 0.287404 0.272979 0.270797 0.271341 0.266966 0.273972 0.276556 0.274960 0.270151 0.283106 0.271211 0.268189 0.268738 0.312683 0.262248 0.273710 0.273556 0.274470 0.272596 0.271125 0.266464 0.271363 0.272687 0.273102 0.364094 0.371207 0.285144 0.263879 0.260362 0.261204 0.262659 0.237356 0.230608 2.00000 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 P O O N N N N C C C C C C C C C C C C C C C C C 1.357340 -0.564848 -0.598211 -0.105943 -0.113155 -0.364260 -0.392080 0.253285 0.240504 0.170846 0.190519 0.263507 0.267646 0.267268 0.269690 0.270664 0.279595 0.339074 -0.066043 -0.121813 -0.143341 -0.065165 0.417795 -0.052876 2.00000 1.63226047e+00 -2.02313933e+00 9.36545075e-02 2.60458637e+02 -2.33449592e+01 2.38787401e+02 -8.51773767e+00 1.57275258e+00 2.02292323e+02 -10.0967 -6.3898 -0.0002 0.0007 0.0008 5.8475 10.9203 16.5312 19.2347 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5260 16.3822 18.5738 24.9769 31.3683 37.0333 43.7727 50.1560 57.6832 74.2644 82.5746 101.9524 115.2402 134.1220 167.6370 178.5682 182.0429 209.5393 212.5714 231.4256 238.0000 251.7517 255.1773 271.7863 275.2425 280.6640 306.9007 315.4806 333.8166 339.7580 344.2229 350.6367 359.0613 366.6201 390.1846 410.3708 413.1792 414.8125 428.7302 431.6697 443.7618 452.4161 456.6779 486.7815 522.1590 524.1487 529.7403 535.9239 608.1813 635.9124 705.2671 714.2087 730.7154 733.1427 755.7238 765.0123 801.3435 821.3663 827.0676 834.2641 843.3178 874.7924 883.0157 919.1697 920.8742 935.9145 942.4560 955.9674 979.2214 986.8700 1006.6775 1012.0995 1030.5558 1034.3499 1042.5204 1046.2390 1049.3365 1051.2236 1056.2620 1102.2439 1110.7057 1113.8047 1115.2169 1120.4636 1127.1717 1134.5502 1149.8804 1188.2069 1193.1576 1194.2298 1215.3767 1217.1522 1220.2464 1249.6331 1251.8829 1277.3158 1281.0512 1301.0434 1322.4967 1326.6613 1344.2503 1352.8065 1364.8030 1386.1753 1388.1649 1396.6299 1400.6053 1405.0772 1415.0585 1423.5517 1424.2963 1426.8015 1431.0214 1441.8305 1443.7694 1453.5404 1453.7065 1456.9793 1457.3928 1462.9512 1464.7512 1468.0450 1468.8725 1471.5895 1472.8217 1473.8793 1474.2642 1485.9793 1486.8305 1487.5966 1488.7022 1489.4108 1498.7637 1501.8245 1584.0760 1605.1678 2987.6236 3015.4110 3021.4701 3022.3191 3024.6939 3025.0806 3027.7646 3028.2399 3029.9965 3031.0912 3033.7940 3068.2948 3081.5791 3086.9614 3096.1226 3102.7786 3109.3691 3132.8997 3140.6454 3141.0890 3141.8162 3142.5577 3142.6565 3144.4375 3146.2650 3146.9539 3148.3204 3149.7836 3151.5703 3152.7680 3159.3294 3163.3131 3168.0633 3563.0291 3564.5473 4.1221 2.8098 4.3025 4.2207 3.1035 3.3415 3.7447 1.0371 3.7519 2.2637 3.5159 2.9891 3.6520 3.4955 3.7901 2.1390 2.2988 1.5207 1.8901 2.2809 1.2230 1.6073 1.0996 1.1249 1.7651 1.6581 2.6990 4.1148 3.5215 2.2212 2.2252 2.3711 2.8430 2.4459 4.0490 2.6222 2.7320 2.6374 2.3439 2.3483 2.6152 3.8868 3.2248 3.2495 1.3311 2.9277 2.9352 4.0267 5.9615 6.8299 3.3996 2.6650 3.6056 3.9398 2.0910 3.8530 1.8811 3.0238 2.8148 1.6742 1.2576 3.3468 3.3006 2.9383 2.7891 2.7822 2.6465 1.2911 1.3568 1.4219 3.0998 5.0884 3.0503 3.1643 1.2079 1.5695 1.2078 1.3717 1.5672 3.7380 1.4971 1.4344 1.3081 1.9314 1.4915 2.3685 2.5429 1.2881 1.3935 1.4128 1.8417 1.8252 3.3240 1.8996 1.8683 1.3785 1.4103 1.2789 1.2004 1.1559 1.2409 1.2419 5.5903 1.2073 1.2284 1.2145 2.7591 1.2743 1.2076 1.1494 1.1433 1.1502 1.1423 1.0770 1.0806 1.0786 1.0504 1.0531 1.0996 1.0567 1.0748 1.0630 1.0597 1.0695 1.0862 1.0850 1.0960 1.1037 1.0589 1.2421 1.2201 1.3582 1.0585 1.0578 6.5445 6.1504 1.0386 1.0595 1.0587 1.0323 1.0325 1.0329 1.0349 1.0333 1.0577 1.0587 1.0339 1.0961 1.1062 1.1052 1.1000 1.1072 1.1076 1.0899 1.1056 1.0896 1.1063 1.1061 1.1058 1.1060 1.1053 1.1056 1.1055 1.1057 1.1057 1.1044 1.1046 1.0954 1.0968 1.0780 1.0772 0.0003 0.0004 0.0009 0.0016 0.0018 0.0027 0.0042 0.0015 0.0074 0.0074 0.0141 0.0183 0.0286 0.0370 0.0628 0.0402 0.0449 0.0393 0.0503 0.0720 0.0408 0.0600 0.0422 0.0490 0.0788 0.0770 0.1498 0.2413 0.2312 0.1511 0.1553 0.1718 0.2160 0.1937 0.3632 0.2602 0.2748 0.2674 0.2538 0.2578 0.3034 0.4687 0.3963 0.4537 0.2138 0.4739 0.4853 0.6814 1.2992 1.6273 0.9963 0.8009 1.1343 1.2477 0.7036 1.3286 0.7117 1.2019 1.1344 0.6865 0.5269 1.5090 1.5163 1.4626 1.3935 1.4359 1.3850 0.6952 0.7665 0.8159 1.8508 3.0710 1.9087 1.9946 0.7735 1.0122 0.7836 0.8931 1.0302 2.6757 1.0882 1.0484 0.9585 1.4287 1.1165 1.7963 1.9810 1.0714 1.1689 1.1872 1.6029 1.5931 2.9161 1.7477 1.7252 1.3251 1.3636 1.2755 1.2370 1.1986 1.3212 1.3391 6.1352 1.3668 1.3947 1.3958 3.1890 1.4823 1.4247 1.3724 1.3665 1.3795 1.3782 1.3191 1.3272 1.3426 1.3079 1.3171 1.3761 1.3325 1.3587 1.3498 1.3472 1.3646 1.3882 1.3887 1.4035 1.4359 1.3792 1.6195 1.5932 1.7752 1.4009 1.4057 9.6756 9.3368 5.4617 5.6760 5.6947 5.5559 5.5654 5.5693 5.5896 5.5831 5.7211 5.7309 5.6064 6.0801 6.1893 6.2053 6.2125 6.2804 6.3092 6.3026 6.4250 6.3339 6.4343 6.4357 6.4346 6.4429 6.4465 6.4510 6.4562 6.4631 6.4703 6.4678 6.4962 6.4584 6.4860 8.0635 8.0643 4.2099 0.9161 5.0148 3.5363 0.3895 0.6899 13.0996 0.8464 0.6509 1.7666 5.2318 7.9522 2.6999 0.1015 2.0935 4.5861 1.4984 2.2178 1.9670 3.4974 2.3332 2.2664 0.1696 0.2081 1.1473 1.0862 1.5408 8.0390 7.4812 4.0042 4.5735 1.6789 2.0648 6.4598 5.4183 61.2195 15.5239 19.6930 2.5757 0.1945 27.1307 14.0482 19.0194 29.5074 111.7454 38.6126 12.2125 11.3654 33.6933 4.3242 1.2409 51.5326 20.5665 1.0876 135.2999 115.5316 44.9215 79.9130 39.9891 119.7897 4.1702 60.3158 35.5154 14.0408 19.7255 19.0151 29.7567 4.7398 0.9965 0.2171 20.2483 70.4155 8.5280 11.1419 0.1643 18.8201 1.2211 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