Gaussian 09 GINC-KIMIK2075 CBGUSER 000102882 EM64L-G09RevD.01 30-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 324.24759999999975 0 1 AuxInfo=1/0/N:15,16,26,25,21,24,23,22,17,6,8,13,14,18,19,7,10,20,12,9,11,5,4,3,2,1/E:(1,2)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,18.3,19.3,20.3,21.3,25.1/rA:56OO1NNCCCCC3CC3C3CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s5;s7;s2s4s5;s9;s3;s3;s10;s10;s9;s1s13;s1s14;s12;s17;s12;s20s21;s20;s22;s24s25;s6;s6;s7;s7;s8;s8;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s18;s19;s19;s4;s4;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18514.inp" -scrdir="/scratch/" chk=000102882.chk nprocshared=4 mem=3GB #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 000102882 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 16 16 14 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 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 18 19 11 8 13 14 11 49 50 6 7 9 11 8 27 28 10 29 30 31 32 12 17 15 16 33 20 22 18 34 35 19 36 37 38 39 40 41 42 43 21 44 45 46 47 48 23 24 23 51 25 52 53 26 54 26 55 56 1.4281 1.4281 1.2309 1.4614 1.4694 1.4695 1.3798 1.0143 1.0146 1.5679 1.575 1.5477 1.5622 1.5365 1.0955 1.0845 1.5492 1.0991 1.0856 1.0909 1.0977 1.3787 1.3731 1.5268 1.5354 1.0975 1.4152 1.4044 1.5261 1.0959 1.0978 1.526 1.0928 1.0975 1.0865 1.0908 1.0998 1.0931 1.0979 1.0893 1.3917 1.0801 1.0947 1.0969 1.097 1.0948 1.4045 1.4043 1.3951 1.0862 1.3952 1.0728 1.0881 1.3952 1.088 1.3917 1.0864 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|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 18 8 8 13 11 11 49 6 6 6 7 7 9 5 5 5 8 8 27 5 5 5 10 10 29 3 3 3 6 6 31 5 5 12 7 7 7 15 15 16 2 2 4 9 9 20 3 3 3 18 18 34 3 3 3 19 19 36 10 10 10 38 38 39 10 10 10 41 41 42 9 9 21 1 1 1 13 13 45 1 1 1 14 14 47 12 12 23 17 17 23 12 12 25 20 20 21 20 20 26 22 22 26 24 24 25 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 19 13 14 14 49 50 50 7 9 11 9 11 11 8 27 28 27 28 28 10 29 30 29 30 30 6 31 32 31 32 32 12 17 17 15 16 33 16 33 33 4 5 5 20 22 22 18 34 35 34 35 35 19 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 21 44 44 13 45 46 45 46 46 14 47 48 47 48 48 23 24 24 23 51 51 25 52 52 21 53 53 26 54 54 26 55 55 25 56 56 110.8136 110.8005 110.7929 110.0399 123.1287 120.5815 116.27 110.1845 113.6977 107.5751 110.4511 107.8742 106.8004 115.1704 104.9326 115.2953 106.5068 110.1258 103.5813 119.1421 107.1825 116.8622 105.8612 104.9707 100.8105 110.0047 109.0691 110.0439 111.8464 109.8824 105.9141 120.2518 115.4454 124.3027 114.1462 109.0019 107.5194 108.9165 108.5822 108.5394 121.9426 123.1936 114.862 117.507 123.2215 119.2714 109.8217 110.3714 110.2856 108.837 109.3998 108.0871 109.8474 112.673 110.6325 105.285 109.5973 108.6451 114.2707 114.0155 107.047 113.0499 104.0584 102.9905 112.1294 108.448 114.008 105.8677 110.6745 105.1134 118.1846 126.5211 115.2938 110.3766 107.686 109.5041 109.8945 111.6578 107.6017 110.3968 109.468 107.6316 111.6945 109.9487 107.5766 119.2757 119.2829 121.4414 120.0448 120.0883 119.8669 120.6773 127.0433 112.0251 120.6852 120.5314 118.7834 120.6786 120.5389 118.7825 120.049 120.0919 119.8471 120.0407 119.9497 120.0089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D156 19 19 19 18 18 18 13 13 13 14 14 14 8 8 8 14 14 14 8 8 8 13 13 13 49 49 50 50 7 7 7 9 9 9 11 11 11 6 6 6 9 9 9 11 11 11 6 6 7 7 11 11 6 6 7 7 9 9 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 5 5 17 17 5 5 12 12 7 7 7 16 16 16 33 33 33 7 7 7 15 15 15 33 33 33 9 9 22 22 9 9 20 20 3 3 3 34 34 34 35 35 35 3 3 3 36 36 36 37 37 37 9 9 44 44 12 12 24 24 12 12 23 23 17 17 51 51 12 12 52 52 20 20 54 54 22 22 55 55 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 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 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 18 18 18 19 19 19 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 22 22 22 22 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 26 26 26 26 13 45 46 14 47 48 6 31 32 6 31 32 18 34 35 18 34 35 19 36 37 19 36 37 2 5 2 5 8 27 28 8 27 28 8 27 28 10 29 30 10 29 30 10 29 30 12 17 12 17 12 17 2 4 2 4 2 4 3 31 32 3 31 32 3 31 32 15 16 33 15 16 33 15 16 33 20 22 20 22 21 44 21 44 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 23 24 23 24 25 52 25 52 1 45 46 1 45 46 1 45 46 1 47 48 1 47 48 1 47 48 23 51 23 51 21 53 21 53 26 54 26 54 20 53 20 53 26 55 26 55 25 56 25 56 24 56 24 56 59.7684 179.7322 -63.5455 -59.7215 63.6276 -179.7296 175.9359 52.9212 -62.8601 -61.6286 175.3568 59.5754 179.5229 -60.48 58.8821 56.6501 176.6471 -63.9908 -179.4853 63.4797 -58.3584 -56.608 -173.643 64.5189 177.803 -1.7214 -0.5199 179.9557 58.1034 174.8622 -71.8817 -177.2921 -60.5333 52.7228 -59.249 57.5098 170.7658 60.5399 -59.4564 -171.585 -65.9089 174.0948 61.9661 177.7069 57.7106 -54.4181 178.4749 -1.5097 -57.0641 122.9513 59.9862 -119.9984 118.0734 -62.4089 -0.7716 178.7461 -119.5135 60.0042 -179.6105 -58.2418 59.0889 64.5268 -174.1045 -56.7738 -47.1544 74.2143 -168.4551 -53.2191 68.7949 -173.7312 67.4471 -170.5389 -53.065 173.5767 -64.4093 53.0646 179.9908 0.0072 -0.026 179.9904 -179.9754 0.296 0.0407 -179.6878 -47.2105 84.9414 -161.8537 -169.2713 -37.1195 76.0854 72.7068 -155.1413 -41.9364 48.0023 164.541 -78.7497 173.1269 -70.3344 46.3749 -68.8243 47.7145 164.4237 0.0025 -179.9887 179.9868 -0.0044 179.9973 -6.2756 0.014 173.741 -58.0313 -176.6556 64.0221 -178.9576 62.4181 -56.9042 63.1436 -55.4808 -174.8031 57.9367 -64.1099 176.54 179.5032 57.4566 -61.8935 -63.8105 174.1429 54.7929 -0.0315 -179.9642 179.7272 -0.2054 0.0047 -179.998 179.9957 -0.0069 -0.0142 -179.9345 179.9948 0.0745 0.0101 -179.9873 179.9429 -0.0545 -0.005 178.7338 -174.6067 4.1321 0.0234 -179.694 179.9451 0.2277 -0.0137 179.7035 -178.7556 0.9617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 336 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 56 56 56 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= 23436 NPrTT= 118006 LenC2= 20367 LenP2D= 63082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.37D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00243 0.00336 0.00344 0.00468 0.00475 0.00621 0.00760 0.00846 0.00955 0.01256 0.01411 0.01678 0.01899 0.01968 0.02001 0.02035 0.02062 0.02087 0.02093 0.02102 0.02113 0.02164 0.02168 0.02171 0.02181 0.02270 0.02301 0.02336 0.03000 0.03282 0.03311 0.03629 0.03824 0.04327 0.04502 0.04536 0.04570 0.04799 0.04817 0.05000 0.05171 0.05197 0.05215 0.05407 0.05469 0.05560 0.05568 0.05675 0.05797 0.06207 0.06333 0.06357 0.07154 0.07939 0.08687 0.08809 0.09010 0.09018 0.09291 0.09356 0.10259 0.10873 0.11546 0.11667 0.11862 0.12743 0.13316 0.13615 0.14921 0.15096 0.15715 0.15825 0.15905 0.15983 0.15998 0.16000 0.16000 0.16001 0.16002 0.16005 0.16007 0.16029 0.16048 0.16071 0.16324 0.16795 0.17622 0.18385 0.18828 0.21501 0.22006 0.22074 0.22475 0.22928 0.23703 0.23949 0.24443 0.24895 0.25135 0.25412 0.25610 0.26021 0.26884 0.26972 0.27802 0.28399 0.28977 0.29519 0.29727 0.30093 0.31821 0.33209 0.33558 0.33782 0.33883 0.33914 0.33927 0.33989 0.34014 0.34037 0.34142 0.34202 0.34267 0.34309 0.34407 0.34498 0.34555 0.34663 0.34785 0.34795 0.34860 0.35035 0.35059 0.35212 0.35256 0.35264 0.35271 0.35339 0.35503 0.35782 0.36843 0.36931 0.38534 0.39281 0.40271 0.41409 0.42914 0.43722 0.44011 0.44397 0.45213 0.45266 0.45723 0.46128 0.46385 0.46735 0.47864 0.49261 0.52608 0.64971 0.89065 RFO step: Lambda=-8.65663869D-09. 1 2 0.00113886 0.00000076 0.00000048 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 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 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 D156 2.78376 2.78224 2.39662 2.81178 2.81095 2.80985 2.61195 1.92712 1.92705 2.97985 2.97536 2.93406 2.97139 2.91966 2.09265 2.08003 2.95558 2.08883 2.08826 2.08776 2.10832 2.75585 2.65436 2.92878 2.92952 2.10265 2.74784 2.71902 2.90458 2.09120 2.11518 2.90577 2.08906 2.11644 2.08985 2.08876 2.09105 2.08911 2.09193 2.08515 2.69854 2.06455 2.08370 2.10054 2.10069 2.08395 2.70847 2.71202 2.63005 2.07016 2.63914 2.06406 2.07199 2.63484 2.07258 2.69957 2.07026 2.07003 1.91046 1.95980 1.97498 1.91179 2.11604 2.06751 2.08703 1.95170 1.94399 1.80868 1.95726 1.87290 1.92209 2.01921 1.88703 1.92370 1.89774 1.86135 1.86939 2.13872 1.85817 1.88021 1.88738 1.85443 1.82122 1.93637 1.86951 1.94648 1.91093 1.93693 1.86056 2.12303 2.10050 2.05921 2.02932 2.00018 1.78971 1.92191 1.85215 1.84978 2.11863 2.15423 2.00820 2.07969 2.16000 2.04350 1.91850 1.90098 1.94951 1.90767 1.90205 1.88449 1.92078 1.91363 1.93898 1.90243 1.90502 1.88228 1.95736 1.94827 1.91668 1.89022 1.88081 1.86704 1.94374 1.91959 1.95418 1.88362 1.88178 1.87823 2.13952 2.09256 2.05090 1.94074 1.84119 1.91325 1.94190 1.91004 1.91571 1.94304 1.91414 1.84031 1.90925 1.94064 1.91547 2.09556 2.09413 2.09349 2.09648 2.08233 2.10433 2.12376 2.09903 2.06029 2.09542 2.07711 2.11065 2.11379 2.06652 2.10288 2.10778 2.08619 2.08921 2.08330 2.10456 2.09531 1.00831 3.11559 -1.10604 -1.00377 1.11169 -3.11025 2.75143 0.66667 -1.36288 -1.35636 2.84206 0.81251 -3.05879 -0.96915 1.11081 1.01454 3.10417 -1.09905 3.07188 0.97945 -1.09939 -1.01008 -3.10250 1.10184 3.00778 -0.20160 0.03687 3.11067 1.04522 -3.10573 -1.06774 -3.03260 -0.90037 1.13761 -0.96662 1.16562 -3.07959 1.25428 -0.92749 -2.87277 -0.94383 -3.12560 1.21231 -3.05674 1.04467 -0.90060 2.93316 -0.24098 -1.14772 1.96132 0.93659 -2.23754 1.76353 -1.30872 -0.30364 2.90730 -2.43857 0.77236 -3.10037 -1.04059 1.00853 1.05629 3.11607 -1.11800 -0.95416 1.10562 -3.12845 -0.99202 1.28357 -3.00402 1.17658 -2.83102 -0.83542 3.12329 -0.88431 1.11129 3.07708 -0.06574 -0.03271 3.10766 -3.08411 0.03485 0.02610 -3.13812 -0.77018 1.35463 -2.86087 -3.08226 -0.95745 1.11023 1.20643 -2.95195 -0.88427 0.81838 2.90577 -1.29006 -3.13780 -1.05041 1.03694 -1.14179 0.94560 3.03295 0.01590 -3.12847 -3.12455 0.01427 3.13159 -0.02570 -0.01121 3.11470 -1.02513 -3.07203 1.09110 -3.11068 1.12560 -0.99446 1.11672 -0.93018 -3.05024 1.01638 -1.10193 3.06285 3.11559 0.99728 -1.12113 -1.11577 3.04910 0.93069 -0.00132 3.13008 -3.12080 0.01060 0.00908 -3.13683 -3.12973 0.00754 -0.00564 3.13757 3.13318 -0.00680 -0.01671 3.12928 3.13521 -0.00199 -0.00074 3.13824 -3.12698 0.01200 -0.00664 3.14080 3.13331 -0.00244 0.00994 -3.13747 -3.12903 0.00675 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00001 0.00002 -0.00119 -0.00109 -0.00110 -0.00109 -0.00100 -0.00101 0.00022 0.00018 0.00022 0.00011 0.00007 0.00011 -0.00028 -0.00034 -0.00033 -0.00012 -0.00017 -0.00016 -0.00014 0.00007 -0.00011 0.00011 -0.00032 -0.00025 -0.00026 -0.00031 -0.00024 -0.00025 -0.00029 -0.00022 -0.00023 -0.00031 -0.00034 -0.00033 -0.00036 -0.00039 -0.00038 -0.00036 -0.00039 -0.00038 0.00008 0.00003 0.00010 0.00005 0.00008 0.00003 0.00017 -0.00005 0.00020 -0.00002 0.00022 0.00000 -0.00044 -0.00049 -0.00050 -0.00052 -0.00058 -0.00058 -0.00047 -0.00052 -0.00053 -0.00049 -0.00052 -0.00051 -0.00046 -0.00049 -0.00047 -0.00048 -0.00051 -0.00050 -0.00008 -0.00008 -0.00003 -0.00003 0.00006 0.00008 0.00001 0.00003 -0.00017 -0.00015 -0.00015 -0.00014 -0.00012 -0.00012 -0.00013 -0.00011 -0.00011 0.00009 0.00009 0.00008 0.00009 0.00008 0.00008 0.00006 0.00006 0.00005 0.00003 0.00003 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00004 -0.00007 -0.00002 -0.00002 -0.00005 -0.00002 -0.00003 -0.00006 0.00003 0.00004 0.00001 0.00005 0.00006 0.00003 0.00008 0.00009 0.00007 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 2.78377 2.78225 2.39661 2.81177 2.81094 2.80986 2.61195 1.92712 1.92705 2.97986 2.97539 2.93407 2.97138 2.91967 2.09265 2.08002 2.95560 2.08882 2.08825 2.08776 2.10829 2.75586 2.65436 2.92877 2.92951 2.10265 2.74783 2.71902 2.90458 2.09119 2.11517 2.90577 2.08906 2.11643 2.08985 2.08876 2.09105 2.08911 2.09193 2.08515 2.69854 2.06454 2.08370 2.10053 2.10068 2.08394 2.70847 2.71202 2.63005 2.07016 2.63914 2.06405 2.07199 2.63484 2.07258 2.69957 2.07025 2.07003 1.91048 1.95992 1.97501 1.91178 2.11602 2.06752 2.08703 1.95170 1.94404 1.80864 1.95724 1.87289 1.92211 2.01922 1.88708 1.92370 1.89776 1.86130 1.86936 2.13877 1.85817 1.88020 1.88738 1.85441 1.82121 1.93632 1.86952 1.94652 1.91087 1.93700 1.86055 2.12303 2.10051 2.05921 2.02935 2.00016 1.78974 1.92189 1.85213 1.84979 2.11864 2.15423 2.00821 2.07969 2.16000 2.04349 1.91845 1.90100 1.94954 1.90766 1.90206 1.88450 1.92075 1.91363 1.93895 1.90248 1.90501 1.88228 1.95736 1.94828 1.91667 1.89024 1.88079 1.86704 1.94373 1.91959 1.95419 1.88362 1.88179 1.87822 2.13952 2.09256 2.05089 1.94074 1.84118 1.91323 1.94192 1.91004 1.91572 1.94302 1.91415 1.84030 1.90926 1.94065 1.91548 2.09556 2.09414 2.09349 2.09648 2.08233 2.10433 2.12377 2.09904 2.06027 2.09542 2.07711 2.11065 2.11379 2.06652 2.10288 2.10778 2.08619 2.08921 2.08330 2.10456 2.09531 1.00830 3.11559 -1.10602 -1.00374 1.11170 -3.11022 2.75025 0.66558 -1.36399 -1.35745 2.84106 0.81150 -3.05857 -0.96897 1.11103 1.01464 3.10424 -1.09894 3.07159 0.97911 -1.09972 -1.01020 -3.10268 1.10167 3.00763 -0.20154 0.03676 3.11078 1.04490 -3.10598 -1.06800 -3.03291 -0.90061 1.13737 -0.96691 1.16540 -3.07981 1.25397 -0.92784 -2.87309 -0.94419 -3.12600 1.21193 -3.05711 1.04427 -0.90098 2.93324 -0.24095 -1.14763 1.96137 0.93668 -2.23751 1.76370 -1.30877 -0.30344 2.90727 -2.43836 0.77236 -3.10080 -1.04108 1.00803 1.05577 3.11549 -1.11858 -0.95463 1.10510 -3.12898 -0.99251 1.28304 -3.00452 1.17612 -2.83151 -0.83589 3.12281 -0.88482 1.11080 3.07699 -0.06581 -0.03275 3.10763 -3.08405 0.03493 0.02612 -3.13809 -0.77035 1.35449 -2.86102 -3.08240 -0.95757 1.11011 1.20629 -2.95206 -0.88438 0.81847 2.90586 -1.28998 -3.13772 -1.05033 1.03702 -1.14173 0.94565 3.03300 0.01593 -3.12844 -3.12453 0.01429 3.13156 -0.02572 -0.01122 3.11468 -1.02516 -3.07207 1.09103 -3.11070 1.12558 -0.99451 1.11670 -0.93021 -3.05030 1.01641 -1.10189 3.06286 3.11564 0.99734 -1.12110 -1.11569 3.04919 0.93076 -0.00131 3.13007 -3.12080 0.01058 0.00909 -3.13682 -3.12973 0.00755 -0.00564 3.13756 3.13318 -0.00681 -0.01674 3.12925 3.13520 -0.00200 -0.00074 3.13824 -3.12698 0.01200 -0.00665 3.14080 3.13331 -0.00244 0.00995 -3.13746 -3.12902 0.00675 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.005836 0.001139 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.492867e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 18 19 11 8 13 14 11 49 50 6 7 9 11 8 27 28 10 29 30 31 32 12 17 15 16 33 20 22 18 34 35 19 36 37 38 39 40 41 42 43 21 44 45 46 47 48 23 24 23 51 25 52 53 26 54 26 55 56 1.4731 1.4723 1.2682 1.4879 1.4875 1.4869 1.3822 1.0198 1.0198 1.5769 1.5745 1.5526 1.5724 1.545 1.1074 1.1007 1.564 1.1054 1.1051 1.1048 1.1157 1.4583 1.4046 1.5498 1.5502 1.1127 1.4541 1.4388 1.537 1.1066 1.1193 1.5377 1.1055 1.12 1.1059 1.1053 1.1065 1.1055 1.107 1.1034 1.428 1.0925 1.1026 1.1116 1.1116 1.1028 1.4333 1.4351 1.3918 1.0955 1.3966 1.0923 1.0964 1.3943 1.0968 1.4286 1.0955 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 8 8 13 11 11 49 6 6 6 7 7 9 5 5 5 8 8 27 5 5 5 10 10 29 3 3 3 6 6 31 5 5 12 7 7 7 15 15 16 2 2 4 9 9 20 3 3 3 18 18 34 3 3 3 19 19 36 10 10 10 38 38 39 10 10 10 41 41 42 9 9 21 1 1 1 13 13 45 1 1 1 14 14 47 12 12 23 17 17 23 12 12 25 20 20 21 20 20 26 22 22 26 24 24 25 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 19 13 14 14 49 50 50 7 9 11 9 11 11 8 27 28 27 28 28 10 29 30 29 30 30 6 31 32 31 32 32 12 17 17 15 16 33 16 33 33 4 5 5 20 22 22 18 34 35 34 35 35 19 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 21 44 44 13 45 46 45 46 46 14 47 48 47 48 48 23 24 24 23 51 51 25 52 52 21 53 53 26 54 54 26 55 55 25 56 56 109.4613 112.2884 113.1582 109.5376 121.24 118.4599 119.5779 111.8241 111.3826 103.6296 112.1426 107.3092 110.1277 115.6925 108.1191 110.2198 108.7325 106.6477 107.1081 122.5399 106.4654 107.7284 108.139 106.251 104.3485 110.946 107.1152 111.525 109.4879 110.9777 106.6023 121.6406 120.3499 117.9842 116.2713 114.6021 102.5427 110.1173 106.1205 105.9844 121.3884 123.428 115.0615 119.1576 123.7587 117.0837 109.9217 108.9183 111.6988 109.3016 108.9795 107.9731 110.0527 109.6428 111.0951 109.0009 109.1494 107.8466 112.1482 111.6277 109.8178 108.3019 107.7624 106.9733 111.3679 109.9846 111.9664 107.9235 107.8181 107.6146 122.5854 119.8946 117.5079 111.1964 105.4923 109.6209 111.2627 109.4374 109.7619 111.3281 109.6723 105.4418 109.3921 111.1903 109.7484 120.0665 119.9849 119.9484 120.1194 119.3087 120.5693 121.6826 120.2655 118.046 120.0588 119.0094 120.9314 121.1111 118.4026 120.4862 120.767 119.5298 119.7031 119.3645 120.5823 120.0524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D155 19 19 19 18 18 18 13 13 13 14 14 14 8 8 8 14 14 14 8 8 8 13 13 13 49 49 50 50 7 7 7 9 9 9 11 11 11 6 6 6 9 9 9 11 11 11 6 6 7 7 11 11 6 6 7 7 9 9 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 5 5 17 17 5 5 12 12 7 7 7 16 16 16 33 33 33 7 7 7 15 15 15 33 33 33 9 9 22 22 9 9 20 20 3 3 3 34 34 34 35 35 35 3 3 3 36 36 36 37 37 37 9 9 44 44 12 12 24 24 12 12 23 23 17 17 51 51 12 12 52 52 20 20 54 54 22 22 55 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 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 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 18 18 18 19 19 19 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 22 22 22 22 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 26 26 26 13 45 46 14 47 48 6 31 32 6 31 32 18 34 35 18 34 35 19 36 37 19 36 37 2 5 2 5 8 27 28 8 27 28 8 27 28 10 29 30 10 29 30 10 29 30 12 17 12 17 12 17 2 4 2 4 2 4 3 31 32 3 31 32 3 31 32 15 16 33 15 16 33 15 16 33 20 22 20 22 21 44 21 44 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 23 24 23 24 25 52 25 52 1 45 46 1 45 46 1 45 46 1 47 48 1 47 48 1 47 48 23 51 23 51 21 53 21 53 26 54 26 54 20 53 20 53 26 55 26 55 25 56 25 56 24 56 24 57.7718 178.51 -63.3712 -57.5116 63.695 -178.204 157.6455 38.1973 -78.0875 -77.7136 162.8382 46.5534 -175.2555 -55.5284 63.6447 58.1286 177.8558 -62.9711 176.0055 56.1183 -62.9906 -57.8733 -177.7604 63.1307 172.333 -11.5511 2.1122 178.2281 59.8869 -177.9449 -61.1773 -173.7554 -51.5873 65.1804 -55.3831 66.785 -176.4473 71.865 -53.1415 -164.5974 -54.0774 -179.0839 69.4602 -175.1384 59.8551 -51.6008 168.0579 -13.8069 -65.7597 112.3756 53.6629 -128.2018 101.0429 -74.984 -17.3972 166.5758 -139.7199 44.2532 -177.638 -59.6213 57.7844 60.5208 178.5375 -64.0568 -54.6692 63.3475 -179.2468 -56.8384 73.543 -172.1175 67.4131 -162.2055 -47.866 178.9516 -50.667 63.6725 176.3035 -3.7666 -1.8743 178.0557 -176.7067 1.9967 1.4955 -179.8011 -44.1279 77.6147 -163.916 -176.6006 -54.858 63.6113 69.1231 -169.1344 -50.665 46.8899 166.4885 -73.9147 -179.783 -60.1843 59.4124 -65.42 54.1787 173.7754 0.9111 -179.2479 -179.0234 0.8175 179.4266 -1.4723 -0.6421 178.459 -58.7354 -176.0144 62.5151 -178.2288 64.4921 -56.9783 63.9835 -53.2956 -174.766 58.2344 -63.1358 175.4882 178.5101 57.14 -64.2361 -63.9291 174.7008 53.3247 -0.0758 179.3402 -178.8084 0.6075 0.5204 -179.7268 -179.3206 0.4322 -0.3229 179.7694 179.5182 -0.3895 -0.9574 179.2947 179.6341 -0.1138 -0.0425 179.8077 -179.1628 0.6873 -0.3804 179.9546 179.5254 -0.1396 0.5697 -179.7635 -179.2803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 -0.8850 -2.3505 -0.5323 2.5673 -163.7694 -149.7971 -158.0684 5.9376 -3.9967 -5.7273 -6.5577 7.4145 -0.8568 5.9376 -3.9967 -5.7273 -240.2103 -34.9776 43.9951 -9.6823 47.1854 -18.7316 -4.3673 -24.8081 -12.6229 -10.2763 -11143.5523 -1785.7238 -1666.2045 436.4831 -350.2856 -2.5491 22.8536 -0.0813 -49.5647 -1918.2985 -2142.0616 -613.0252 103.6111 9.6733 -7.5102 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.24759999999975 AuxInfo=1/0/N:15,16,26,25,21,24,23,22,17,6,8,13,14,18,19,7,10,20,12,9,11,5,4,3,2,1/E:(1,2)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,18.3,19.3,20.3,21.3,25.1/rA:56OO1NNCCCCC3CC3C3CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s5;s7;s2s4s5;s9;s3;s3;s10;s10;s9;s1s13;s1s14;s12;s17;s12;s20s21;s20;s22;s24s25;s6;s6;s7;s7;s8;s8;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s18;s19;s19;s4;s4;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3912538 0.1053975 0.1042083 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= 299 300 301 301 303 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 23436 NPrTT= 118006 LenC2= 20151 LenP2D= 61988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.51D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 299 300 301 302 303 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1114.23542825650 -1114.30390232235 -0.068474065844 -1114.60063279655 -0.296730474208 -1111.54766395243 3.052968844121 -1114.37036349562 -2.822699543192 -1114.72755902992 -0.357195534296 -1114.74025639822 -0.012697368298 -1114.74277087476 -0.002514476543 -1114.74366527034 -0.000894395576 -1114.74367923372 -0.000013963387 -1114.74387419936 -0.000194965634 -1114.74388502783 -0.000010828477 -1114.74387989150 0.000005136337 -1114.74388654888 -0.000006657386 -1114.74388681847 -0.000000269591 -1114.74388682480 -0.000000006326 -1114.74388682495 -0.000000000148 -1114.74388682504 -0.000000000096 -1114.74388682509 -0.000000000048 -1114.74388683 19 1.110924710965e+03 -7.547867298179e+03 2.845982827121e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329702 IEndB= 329702 NGot= 402653184 MDV= 402442843 LenX= 402442843 LenY= 402340002 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. -3.48182740e-01 -9.24747460e-01 -2.09423898e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 7 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 1 0.027517898 -0.008075190 0.017793000 -0.003321703 0.044093153 0.022819697 -0.003499453 -0.002821873 -0.009168922 0.003029210 -0.007207552 0.004110359 -0.008216521 0.019182514 -0.012572673 -0.006513339 -0.000119622 0.023051270 0.025253101 0.013138165 -0.004949835 -0.010214202 -0.003929785 -0.005193073 0.076980236 0.016049958 0.002441083 -0.006275202 -0.027550574 0.014255020 0.008465161 -0.034458907 -0.017378347 -0.014373870 0.005756766 0.005143644 0.004221866 -0.002295327 -0.010243131 0.009874861 -0.010237398 -0.011766462 0.000202201 0.014870668 -0.029504097 -0.003963796 0.013199246 -0.021409469 -0.004403532 -0.016888564 -0.002961218 0.001109190 0.015782027 -0.002318614 -0.007610118 -0.007715981 0.004817963 -0.010756883 -0.004817018 -0.002659948 -0.023081042 -0.018444540 -0.005711152 -0.027989749 0.019844603 0.019560070 0.007271558 -0.021129307 -0.010432425 -0.021759476 0.007125173 0.005295660 0.014421664 0.008097456 0.002530225 -0.019553430 -0.016981185 -0.007231957 0.001160247 -0.006482363 0.005248657 -0.001280550 0.004190634 -0.008423878 0.007304829 0.001128490 0.005193253 -0.010236840 -0.005487079 0.006914815 -0.000321161 0.005740350 -0.005121359 -0.002848320 0.002835517 0.014809382 -0.000542708 0.007019479 0.001328904 -0.003500555 0.005252098 -0.003745956 0.003162340 0.004429624 0.012892956 -0.008712434 -0.000330545 -0.002055955 0.000176505 0.000419894 0.014085905 0.007616361 -0.002766138 0.007217187 0.001279111 -0.006584735 0.005415700 0.000568559 0.003041321 -0.008433965 -0.005386954 -0.000841659 0.004860036 -0.001844262 0.001569213 -0.008800886 0.000552247 -0.006789430 0.005495207 0.008854960 0.006139459 0.000932298 0.005611885 0.001441271 0.003486554 -0.004001185 0.000047585 -0.010541170 -0.004712633 -0.000981311 -0.010386490 0.003348131 -0.003604446 0.004823986 -0.001573750 -0.002428663 -0.005138052 -0.001324643 0.005305811 0.004187621 0.000676125 -0.006149227 -0.002998334 0.014624217 0.000710510 -0.000574638 -0.006094592 -0.001927241 -0.000365890 -0.002385050 -0.005558528 -0.002008553 -0.000120169 0.005485843 0.002537814 -0.006864341 0.000707360 0.000848181 0.076980236 0.012301531 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1114.79376389274 -1114.79379054114 -0.000026648400 -1114.79379053038 0.000000010752 -1114.79379066093 -0.000000130543 -1114.79379066404 -0.000000003110 -1114.79379066712 -0.000000003079 -1114.79379066728 -0.000000000161 -1114.79379066723 0.000000000047 -1114.79379066728 -0.000000000052 -1114.79379067 9 1.109048759555e+03 -7.429176304167e+03 2.787755882968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329702 IEndB= 329702 NGot= 402653184 MDV= 402442843 LenX= 402442843 LenY= 402340002 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V -18.754692 -18.733703 -14.021658 -13.991413 -10.003824 -9.936396 -9.935268 -9.934153 -9.925505 -9.923723 -9.922101 -9.919131 -9.918559 -9.916503 -9.912393 -9.911668 -9.911183 -9.910671 -9.909637 -9.909433 -9.905845 -9.899058 -9.898786 -9.887644 -9.877340 -9.869121 -0.947101 -0.928018 -0.836845 -0.829473 -0.800602 -0.758973 -0.741318 -0.708648 -0.698763 -0.694917 -0.676750 -0.665431 -0.646932 -0.614896 -0.602813 -0.589616 -0.582913 -0.568362 -0.562584 -0.543317 -0.537687 -0.516328 -0.500099 -0.497303 -0.477074 -0.463784 -0.456511 -0.450667 -0.442148 -0.429352 -0.417672 -0.415773 -0.412416 -0.406530 -0.403393 -0.393317 -0.388950 -0.380180 -0.374511 -0.372634 -0.371347 -0.361318 -0.358812 -0.356024 -0.350594 -0.348632 -0.341505 -0.340101 -0.327619 -0.326275 -0.324381 -0.317940 -0.312152 -0.307512 -0.306758 -0.299274 -0.296171 -0.290443 -0.286165 -0.271816 -0.269625 -0.266731 -0.252763 -0.250971 -0.231349 -0.226839 -0.207264 -0.199354 -0.193850 -0.167059 -0.077158 -0.048101 -0.028162 -0.014418 0.040094 0.050096 0.053755 0.074425 0.083688 0.090913 0.092689 0.096594 0.100591 0.101897 0.106926 0.110498 0.115489 0.116343 0.123025 0.123658 0.127408 0.128872 0.133273 0.135828 0.140916 0.142622 0.149281 0.150808 0.154131 0.157510 0.160086 0.163179 0.167949 0.171258 0.176861 0.179666 0.183947 0.186669 0.193134 0.198006 0.198388 0.200809 0.203198 0.204544 0.208681 0.212159 0.217853 0.221888 0.223930 0.231927 0.234081 0.240741 0.243672 0.249337 0.253552 0.262649 0.265242 0.266025 0.274239 0.282960 0.289384 0.298326 0.300191 0.308651 0.311737 0.315353 0.319889 0.321035 0.327099 0.331688 0.333903 0.342563 0.344702 0.352515 0.352819 0.357216 0.359336 0.364562 0.366546 0.369844 0.377057 0.378106 0.381908 0.383517 0.387682 0.392783 0.398221 0.401102 0.408926 0.412902 0.415671 0.423004 0.431650 0.440528 0.444300 0.447210 0.452485 0.457303 0.462389 0.473771 0.476722 0.482783 0.484601 0.499732 0.502106 0.510437 0.514769 0.520897 0.532989 0.539911 0.548388 0.561932 0.576053 0.585440 0.590010 0.600191 0.608282 0.614325 0.616765 0.628033 0.632367 0.642154 0.651064 0.662888 0.683445 0.694848 0.696954 0.703459 0.732519 0.738959 0.755929 0.775046 0.780106 0.804916 0.812654 0.837332 0.853133 0.860776 0.870655 0.876918 0.891863 0.901454 0.905992 0.920801 0.923659 0.933492 0.944762 0.956526 0.969961 0.972434 0.981418 0.993012 0.994436 1.000325 1.009774 1.021748 1.034237 1.045167 1.058597 1.064509 1.068164 1.087658 1.090399 1.098495 1.114165 1.115969 1.123640 1.135593 1.141042 1.145945 1.156866 1.166495 1.174802 1.184750 1.186523 1.200273 1.201553 1.228625 1.238029 1.254212 1.264974 1.279776 1.291359 1.326500 1.340577 1.346038 1.385943 1.404819 1.409784 1.455121 1.479748 1.496479 1.514127 1.537755 1.554950 1.640966 1.714771 1.810306 22.313818 22.473308 22.480941 22.510869 22.551226 22.557688 22.576030 22.585584 22.595026 22.619284 22.635905 22.654214 22.657704 22.661366 22.676504 22.680210 22.706349 22.720241 22.751659 22.763972 22.785993 22.801824 31.487428 31.554826 41.527067 41.604344 29.118337 29.116792 22.045059 22.049287 15.956715 15.958502 15.958423 15.958116 15.954480 15.953268 15.953264 15.957255 15.957408 15.957128 15.954353 15.954282 15.954753 15.954726 15.955043 15.953582 15.953146 15.960066 15.955628 15.956740 15.956750 15.956717 2.474740 2.392179 1.816338 2.099883 1.491469 1.461552 1.464755 1.424982 1.510855 1.501947 1.628643 1.592499 1.590043 1.490667 1.375890 1.520798 1.540911 1.530388 1.485579 1.599491 1.430930 1.421773 1.323034 1.344561 1.244924 1.306263 1.315256 1.246513 1.202147 1.188969 1.328737 1.150456 1.212495 1.146978 1.178693 1.361366 1.276975 1.280702 1.409027 1.128911 1.332119 1.104262 1.415048 1.106482 1.349543 1.543463 1.589305 1.303973 1.354878 1.082750 1.440416 1.300482 1.160090 1.269793 1.275873 1.133558 1.445925 1.233180 1.388580 1.342718 1.310526 1.293674 1.987588 1.309534 1.767650 1.376603 1.832523 2.232617 1.697981 1.691109 1.398422 1.424180 2.053232 1.538517 1.562267 1.387308 1.807398 1.157646 1.184994 1.297605 1.282010 1.252701 1.223337 1.271144 1.362290 1.262191 1.177917 1.280170 1.364122 1.140547 1.255659 1.447715 1.265197 1.202395 1.099669 1.237735 1.375008 1.332307 1.479605 1.206565 1.439427 1.216256 1.386665 1.331638 1.325591 1.364342 1.494727 1.424856 1.230398 1.429073 1.401170 1.641560 1.344987 1.448259 1.258595 1.248442 1.443308 1.128036 1.388032 1.269988 1.284539 1.364067 1.311085 1.243768 1.469420 1.406435 1.573812 1.686054 1.564039 1.667628 1.570601 1.585694 1.660870 1.456441 1.553323 1.860966 1.611741 1.983789 1.900538 1.512754 1.699034 1.769471 1.822141 1.690652 1.508011 1.805802 1.785198 1.858722 1.727124 2.051367 1.949881 1.999444 1.661415 1.952713 1.843678 1.940755 1.820292 2.106036 2.125187 1.921017 1.855661 2.331142 2.151286 2.013404 2.236791 2.084772 1.994369 2.287984 1.995255 1.933401 2.229359 2.250273 2.126820 1.989707 2.088199 2.035735 2.551121 2.163322 2.070323 2.115423 2.319046 1.944904 1.895258 2.270204 2.024406 2.366671 2.295780 1.903524 2.159362 2.178053 2.538865 2.112880 2.344235 2.633190 2.122798 2.596448 2.297195 2.526211 2.262383 2.357197 2.367235 1.983763 2.552427 2.494549 2.401326 2.697673 2.682098 2.597623 2.648119 2.686119 2.928919 2.830270 2.834373 2.974167 2.852315 2.936001 2.994194 2.983829 2.985825 2.903963 2.967202 2.903786 2.898061 2.902454 2.875909 2.808116 2.959608 2.910493 2.868058 2.870022 2.834438 2.821491 2.838851 2.778523 2.715792 2.743067 2.703489 2.695782 2.782913 2.679698 2.662473 2.616228 2.702855 2.760225 2.737781 2.757437 2.717478 2.891543 2.814143 2.879460 2.702592 2.834937 3.009248 2.846914 2.938316 3.014724 2.885284 2.918245 3.220253 3.274646 3.144218 3.008114 2.996772 3.081709 3.759966 3.359419 5.132259 5.243252 57.408890 57.406133 57.403604 57.400306 57.414129 57.411693 57.402010 57.404764 57.383126 57.405672 57.404464 57.394762 57.399906 57.401618 57.380847 57.398021 57.403826 57.387362 57.406177 57.395860 57.392189 57.381766 80.073695 80.071220 105.847430 105.840086 1.109048759555D+03 PT23950.300S 2017-07-30T12:44:13.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 1.13229 0.85947 0.94213 0.87961 1.17155 1.02190 1.25688 0.35964 0.18385 0.41446 1.13243 0.85924 0.96783 0.84534 1.03663 1.09752 1.27844 0.36859 0.24823 0.39191 1.15937 0.83083 0.83026 0.76101 0.90799 0.91588 1.20234 0.05350 0.03471 0.35993 1.15911 0.83122 0.82360 0.73341 1.18305 0.98219 0.98480 0.54228 0.17644 0.20583 1.17433 0.81372 0.71175 0.65431 0.86095 0.87898 0.84578 -0.01402 -0.02699 -0.00042 1.17424 0.81395 0.71864 0.70286 0.84719 0.89103 0.94322 0.07944 0.17165 0.18453 1.17425 0.81403 0.71688 0.69306 0.94258 0.85823 0.87058 0.23201 0.16397 0.08660 1.17426 0.81403 0.72735 0.66807 0.81656 0.90661 0.93756 0.02135 0.14229 0.25116 1.17430 0.81358 0.75238 0.37935 0.92031 0.90244 0.80249 -0.20145 -0.06798 0.16645 1.17431 0.81411 0.72439 0.54326 0.85853 0.90337 0.85756 0.00201 0.08569 0.07927 1.17454 0.81386 0.78716 0.27416 0.72229 0.84447 0.91586 0.15680 0.00916 0.15773 1.17419 0.81356 0.75339 0.40787 0.94023 0.91450 0.82768 -0.10205 -0.04920 0.13994 1.17427 0.81414 0.73454 0.59811 0.83877 0.88249 0.94259 0.04013 0.13642 0.20254 1.17425 0.81416 0.73358 0.60327 0.91925 0.84799 0.90272 0.09396 0.08643 0.16740 1.17421 0.81419 0.72600 0.70045 0.90055 0.91376 0.91573 0.16745 0.21506 0.23200 1.17422 0.81421 0.72484 0.69933 0.89368 0.91795 0.91335 0.17352 0.21066 0.21343 1.17426 0.81391 0.74675 0.54691 0.95141 0.91488 0.80561 0.17013 0.06317 0.22767 1.17433 0.81414 0.74441 0.59858 0.93130 0.78798 0.90166 0.14933 0.08057 0.15605 1.17433 0.81413 0.74386 0.60550 0.79463 0.86536 0.96053 0.07042 0.12888 0.19602 1.17426 0.81369 0.75812 0.39283 0.93900 0.91158 0.80288 -0.21837 -0.13928 0.13661 1.17435 0.81401 0.74963 0.54690 0.93041 0.91496 0.78640 -0.01691 0.17678 0.23582 1.17429 0.81383 0.75532 0.51951 0.95553 0.91088 0.78615 0.09429 0.16456 0.19367 1.17433 0.81393 0.75015 0.57416 0.93840 0.90364 0.79220 0.21407 0.12142 0.21924 1.17434 0.81394 0.75056 0.56715 0.93032 0.91145 0.79140 0.10880 0.19410 0.23156 1.17435 0.81403 0.75219 0.54144 0.93462 0.91161 0.78643 0.01853 0.16734 0.23980 1.17437 0.81408 0.75453 0.52993 0.94531 0.90009 0.78257 0.13568 0.01157 0.19896 0.52526 0.26844 0.52177 0.20883 0.52005 0.24972 0.52387 0.22441 0.52359 0.24060 0.52129 0.25419 0.52278 0.27581 0.51822 0.26489 0.51797 0.28474 0.52192 0.26808 0.51752 0.28442 0.52228 0.23072 0.52031 0.26795 0.51639 0.26560 0.51752 0.24405 0.51683 0.27286 0.51819 0.24189 0.52608 0.19615 0.52002 0.26235 0.51866 0.28578 0.51855 0.28699 0.52038 0.26391 0.49458 0.17937 0.49157 0.18292 0.52209 0.24685 0.52129 0.18334 0.51979 0.23689 0.52021 0.23744 0.52132 0.23786 0.52101 0.24622 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 O O N 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 H -0.221783 -0.226171 -0.055816 -0.621932 0.101589 -0.526745 -0.552189 -0.459248 0.358127 -0.042505 0.143965 0.179869 -0.364001 -0.343009 -0.759400 -0.735172 -0.414712 -0.338344 -0.353648 0.428668 -0.312357 -0.368039 -0.501532 -0.473601 -0.340349 -0.247089 0.206298 0.269399 0.230237 0.251715 0.235810 0.224524 0.201406 0.216900 0.197286 0.209994 0.198069 0.247000 0.211742 0.218016 0.238432 0.210309 0.239922 0.277762 0.217634 0.195562 0.194463 0.215712 0.326052 0.325508 0.231054 0.295361 0.243311 0.242355 0.240825 0.232768 0.00000 -9.93640 -9.93527 -9.93415 -9.92550 -9.92372 -9.92210 -9.91913 -9.91856 -9.91650 -9.91239 -9.91167 -9.91118 -9.91067 -9.90964 -9.90943 -9.90584 -9.89906 -9.89879 -9.88764 -9.87734 -9.86912 -0.94710 -0.92802 -0.83684 -0.82947 -0.80060 -0.75897 -0.74132 -0.70865 -0.69876 -0.69492 -0.67675 -0.66543 -0.64693 -0.61490 -0.60281 -0.58962 -0.58291 -0.56836 -0.56258 -0.54332 -0.53769 -0.51633 -0.50010 -0.49730 -0.47707 -0.46378 -0.45651 -0.45067 -0.44215 -0.42935 -0.41767 -0.41577 -0.41242 -0.40653 -0.40339 -0.39332 -0.38895 -0.38018 -0.37451 -0.37263 -0.37135 -0.36132 -0.35881 -0.35602 -0.35059 -0.34863 -0.34150 -0.34010 -0.32762 -0.32627 -0.32438 -0.31794 -0.31215 -0.30751 -0.30676 -0.29927 -0.29617 -0.29044 -0.28617 -0.27182 -0.26962 -0.26673 -0.25276 -0.25097 -0.23135 -0.22684 -0.20726 -0.19935 -0.19385 -0.16706 -0.07716 -0.04810 -0.02816 -0.01442 0.04009 0.05010 0.05375 0.07442 0.08369 0.09091 0.09269 0.09659 0.10059 0.10190 0.10693 0.11050 0.11549 0.11634 0.12303 0.12366 0.12741 0.12887 0.13327 0.13583 0.14092 0.14262 0.14928 0.15081 0.15413 0.15751 0.16009 0.16318 0.16795 0.17126 0.17686 0.17967 0.18395 0.18667 0.19313 0.19801 0.19839 0.20081 0.20320 0.20454 0.20868 0.21216 0.21785 0.22189 0.22393 0.23193 0.23408 0.24074 0.24367 0.24934 0.25355 0.26265 0.26524 0.26602 0.27424 0.28296 0.28938 0.29833 0.30019 0.30865 0.31174 0.31535 0.31989 0.32104 0.32710 0.33169 0.33390 0.34256 0.34470 0.35251 0.35282 0.35722 0.35934 0.36456 0.36655 0.36984 0.37706 0.37811 0.38191 0.38352 0.38768 0.39278 0.39822 0.40110 0.40893 0.41290 0.41567 0.42300 0.43165 0.44053 0.44430 0.44721 0.45249 0.45730 0.46239 0.47377 0.47672 0.48278 0.48460 0.49973 0.50211 0.51044 0.51477 0.52090 0.53299 0.53991 0.54839 0.56193 0.57605 0.58544 0.59001 0.60019 0.60828 0.61433 0.61676 0.62803 0.63237 0.64215 0.65106 0.66289 0.68344 0.69485 0.69695 0.70346 0.73252 0.73896 0.75593 0.77505 0.78011 0.80492 0.81265 0.83733 0.85313 0.86078 0.87066 0.87692 0.89186 0.90145 0.90599 0.92080 0.92366 0.93349 0.94476 0.95653 0.96996 0.97243 0.98142 0.99301 0.99444 1.00032 1.00977 1.02175 1.03424 1.04517 1.05860 1.06451 1.06816 1.08766 1.09040 1.09850 1.11416 1.11597 1.12364 1.13559 1.14104 1.14595 1.15687 1.16649 1.17480 1.18475 1.18652 1.20027 1.20155 1.22863 1.23803 1.25421 1.26497 1.27978 1.29136 1.32650 1.34058 1.34604 1.38594 1.40482 1.40978 1.45512 1.47975 1.49648 1.51413 1.53776 1.55495 1.64097 1.71477 1.81031 22.31382 22.47331 22.48094 22.51087 22.55123 22.55769 22.57603 22.58558 22.59503 22.61928 22.63590 22.65421 22.65770 22.66137 22.67650 22.68021 22.70635 22.72024 22.75166 22.76397 22.78599 22.80182 31.48743 31.55483 41.52707 41.60434 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 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AuxInfo=1/0/N:15,16,26,25,21,24,23,22,17,6,8,13,14,18,19,7,10,20,12,9,11,5,4,3,2,1/E:(1,2)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,18.3,19.3,20.3,21.3,25.1/rA:56OO1NNCCCCC3CC3C3CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s5;s7;s2s4s5;s9;s3;s3;s10;s10;s9;s1s13;s1s14;s12;s17;s12;s20s21;s20;s22;s24s25;s6;s6;s7;s7;s8;s8;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s18;s19;s19;s4;s4;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000102882 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C22H30N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.24759999999975 0 1 AuxInfo=1/0/N:15,16,26,25,21,24,23,22,17,6,8,13,14,18,19,7,10,20,12,9,11,5,4,3,2,1/E:(1,2)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,18.3,19.3,20.3,21.3,25.1/rA:56OO1NNCCCCC3CC3C3CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s5;s7;s2s4s5;s9;s3;s3;s10;s10;s9;s1s13;s1s14;s12;s17;s12;s20s21;s20;s22;s24s25;s6;s6;s7;s7;s8;s8;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s18;s19;s19;s4;s4;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9331.inp" -scrdir="/scratch/" chk=000102882-Freq.chk nprocshared=4 mem=3GB #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 000102882 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 16 16 14 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 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000344 0.000071 0.104442 0.023142 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.640792e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2417.5778755024 320 744 320 96 96 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 56 56 56 1.00e+00 60 F C22H30N2O2 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 0 324.24759999999975 AuxInfo=1/0/N:15,16,26,25,21,24,23,22,17,6,8,13,14,18,19,7,10,20,12,9,11,5,4,3,2,1/E:(1,2)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,18.3,19.3,20.3,21.3,25.1/rA:56OO1NNCCCCC3CC3C3CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s5;s7;s2s4s5;s9;s3;s3;s10;s10;s9;s1s13;s1s14;s12;s17;s12;s20s21;s20;s22;s24s25;s6;s6;s7;s7;s8;s8;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s18;s19;s19;s4;s4;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3912538 0.1053975 0.1042083 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= 23436 NPrTT= 118006 LenC2= 20151 LenP2D= 61988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.51D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 301 301 302 302 304 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1114.32175014230 -1114.47914614753 -0.157396005231 -1114.59246587464 -0.113319727110 -1112.05692893525 2.535536939386 -1114.43923659425 -2.382307658998 -1114.76442559210 -0.325188997848 -1114.78297495978 -0.018549367686 -1114.79208887140 -0.009113911619 -1114.79324341118 -0.001154539776 -1114.79328371984 -0.000040308656 -1114.79329031041 -0.000006590572 -1114.79373374178 -0.000443431373 -1114.79374316552 -0.000009423742 -1114.79374072196 0.000002443566 -1114.79374344121 -0.000002719250 -1114.79374355606 -0.000000114859 -1114.79374355833 -0.000000002266 -1114.79374355894 -0.000000000613 -1114.79374355894 0.000000000003 -1114.79374355896 -0.000000000022 -1114.79374356 20 1.109049016549e+03 -7.429176965691e+03 2.787756330081e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330238 IEndB= 330238 NGot= 402653184 MDV= 402442307 LenX= 402442307 LenY= 402339466 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 402652300 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= 750000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.15D-14 1.00D-09 XBig12= 5.39D+02 9.26D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.15D-14 1.00D-09 XBig12= 1.45D+02 2.13D+00. 168 vectors produced by pass 2 Test12= 2.15D-14 1.00D-09 XBig12= 5.83D-01 5.20D-02. 168 vectors produced by pass 3 Test12= 2.15D-14 1.00D-09 XBig12= 1.84D-04 7.01D-04. 91 vectors produced by pass 4 Test12= 2.15D-14 1.00D-09 XBig12= 2.48D-08 1.63D-05. 4 vectors produced by pass 5 Test12= 2.15D-14 1.00D-09 XBig12= 2.31D-12 1.86D-07. 2 vectors produced by pass 6 Test12= 2.15D-14 1.00D-09 XBig12= 2.14D-15 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 769 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.426 -18.112 195.639 -4.013 5.653 249.554 527.189 -41.038 317.366 -20.436 21.992 553.910 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15272.200S 2017-07-30T13:48:24.000+02:00 -18.75468 -18.73370 -14.02168 -13.99139 -10.00382 -9.93638 -9.93527 -9.93417 -9.92551 -9.92372 -9.92209 -9.91912 -9.91855 -9.91651 -9.91238 -9.91165 -9.91117 -9.91066 -9.90963 -9.90942 -9.90584 -9.89906 -9.89879 -9.88765 -9.87734 -9.86912 -0.94711 -0.92801 -0.83684 -0.82948 -0.80060 -0.75897 -0.74132 -0.70864 -0.69876 -0.69492 -0.67675 -0.66543 -0.64693 -0.61489 -0.60281 -0.58961 -0.58291 -0.56836 -0.56258 -0.54332 -0.53769 -0.51633 -0.50010 -0.49731 -0.47707 -0.46378 -0.45651 -0.45066 -0.44213 -0.42936 -0.41767 -0.41577 -0.41241 -0.40653 -0.40339 -0.39332 -0.38895 -0.38018 -0.37451 -0.37263 -0.37134 -0.36132 -0.35881 -0.35602 -0.35059 -0.34863 -0.34151 -0.34010 -0.32762 -0.32627 -0.32438 -0.31794 -0.31215 -0.30751 -0.30675 -0.29927 -0.29617 -0.29044 -0.28616 -0.27181 -0.26962 -0.26673 -0.25276 -0.25097 -0.23136 -0.22684 -0.20727 -0.19935 -0.19385 -0.16705 -0.07716 -0.04810 -0.02817 -0.01442 0.04010 0.05009 0.05376 0.07442 0.08369 0.09091 0.09270 0.09659 0.10060 0.10190 0.10692 0.11050 0.11548 0.11635 0.12302 0.12366 0.12741 0.12888 0.13328 0.13583 0.14091 0.14262 0.14927 0.15081 0.15413 0.15751 0.16009 0.16316 0.16793 0.17126 0.17686 0.17967 0.18394 0.18667 0.19314 0.19801 0.19838 0.20081 0.20320 0.20455 0.20868 0.21216 0.21786 0.22189 0.22394 0.23193 0.23408 0.24074 0.24368 0.24933 0.25356 0.26265 0.26526 0.26603 0.27428 0.28298 0.28939 0.29834 0.30020 0.30867 0.31173 0.31536 0.31989 0.32104 0.32709 0.33172 0.33391 0.34257 0.34471 0.35247 0.35283 0.35721 0.35932 0.36457 0.36656 0.36985 0.37707 0.37812 0.38193 0.38353 0.38770 0.39277 0.39826 0.40111 0.40892 0.41297 0.41565 0.42300 0.43167 0.44054 0.44429 0.44718 0.45249 0.45732 0.46239 0.47378 0.47672 0.48276 0.48458 0.49973 0.50210 0.51043 0.51478 0.52091 0.53298 0.53991 0.54839 0.56193 0.57605 0.58541 0.59001 0.60022 0.60827 0.61430 0.61674 0.62804 0.63236 0.64217 0.65107 0.66290 0.68342 0.69486 0.69695 0.70348 0.73252 0.73899 0.75590 0.77506 0.78011 0.80489 0.81261 0.83732 0.85319 0.86078 0.87065 0.87695 0.89187 0.90146 0.90603 0.92080 0.92366 0.93349 0.94478 0.95656 0.96996 0.97243 0.98143 0.99305 0.99443 1.00032 1.00978 1.02176 1.03423 1.04518 1.05861 1.06451 1.06816 1.08766 1.09040 1.09849 1.11417 1.11598 1.12364 1.13559 1.14104 1.14597 1.15686 1.16649 1.17481 1.18476 1.18651 1.20027 1.20156 1.22863 1.23803 1.25421 1.26498 1.27978 1.29137 1.32649 1.34059 1.34603 1.38594 1.40481 1.40978 1.45509 1.47973 1.49650 1.51412 1.53776 1.55496 1.64096 1.71477 1.81029 22.31382 22.47332 22.48095 22.51087 22.55123 22.55769 22.57604 22.58559 22.59503 22.61929 22.63591 22.65422 22.65771 22.66137 22.67650 22.68021 22.70635 22.72024 22.75166 22.76398 22.78600 22.80183 31.48740 31.55485 41.52708 41.60434 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 O O N 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 H -0.245720 -0.246873 -0.094580 -0.608787 0.131879 -0.494412 -0.501400 -0.418021 0.316441 -0.026315 0.107824 0.148572 -0.349000 -0.331044 -0.724995 -0.700687 -0.415381 -0.320042 -0.325983 0.405381 -0.285640 -0.348548 -0.481426 -0.447063 -0.309007 -0.247917 0.216085 0.250605 0.229722 0.218487 0.211273 0.235049 0.187716 0.209606 0.192591 0.200637 0.193718 0.217303 0.211776 0.211558 0.218718 0.203981 0.232948 0.262802 0.213326 0.191138 0.190372 0.212649 0.337597 0.326742 0.228602 0.263861 0.241482 0.239139 0.232790 0.230472 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N C C C C C C C C C C C C C C C C C C C C C C -0.245720 -0.246873 -0.094580 0.055551 0.131879 -0.027722 -0.053191 0.028301 0.316441 0.161401 0.107824 0.148572 0.053198 0.063311 -0.084358 -0.045041 -0.152579 0.084422 0.077038 0.405381 -0.057038 -0.084688 -0.239945 -0.207924 -0.076217 -0.017446 0.00000 1.02796112e+00 -1.78531799e-01 9.78521545e-01 3.20426159e+02 -1.81122472e+01 1.95638899e+02 -4.01320920e+00 5.65309960e+00 2.49553942e+02 -9.6689 -0.0004 0.0005 0.0010 5.6573 9.3536 11.8050 24.8986 41.4761 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.7748 24.5415 41.4617 45.9877 57.4306 70.3067 81.5453 95.8986 111.4779 126.1374 151.0027 163.3297 172.9429 187.2146 210.4025 231.5920 234.5421 245.5009 267.1504 289.3860 293.2524 302.0206 314.6050 324.3878 367.3607 379.5124 387.4821 400.3940 416.5012 420.7942 436.7972 448.7184 468.4730 474.2960 489.7565 515.3774 526.4868 538.2314 556.0485 578.7237 591.0244 601.9966 617.8841 656.2604 667.0719 738.8440 748.2853 763.4263 768.5078 777.0904 787.2208 792.7531 801.4856 809.0845 819.2685 840.5375 842.8100 873.1860 891.4340 902.3397 915.0530 924.8174 931.1295 961.4930 966.7708 985.3868 986.2137 995.8897 997.0034 1018.2452 1027.5529 1030.5817 1042.9829 1051.5214 1057.7646 1068.9019 1081.9050 1088.8894 1094.0638 1111.3679 1127.3652 1129.4744 1145.7855 1151.3274 1159.5882 1179.9345 1185.4555 1190.1377 1211.6854 1221.7700 1229.6940 1237.1025 1256.8284 1269.8491 1275.9767 1282.6902 1291.0744 1302.6500 1311.3947 1317.8024 1318.8034 1333.5925 1334.4947 1347.6995 1361.5180 1364.4347 1369.1407 1372.4414 1378.5962 1394.6907 1397.4988 1401.8106 1410.2816 1440.3975 1441.7210 1446.1676 1451.1351 1453.8429 1457.6456 1460.8396 1468.2019 1472.8744 1476.9539 1486.9816 1487.4360 1502.0460 1516.4138 1574.8791 1584.1737 1599.5447 1626.0518 1629.8037 2859.8137 2869.7250 2904.1914 2938.7959 2953.1852 2957.2871 2971.2074 2977.5717 2995.3125 3015.5230 3024.7284 3036.1256 3040.8419 3058.3939 3061.3705 3065.3913 3070.6251 3078.7759 3082.4735 3089.0561 3092.6231 3120.3498 3123.1328 3135.1710 3145.9423 3156.1965 3170.5443 3173.9006 3504.5809 3658.7733 2.9824 4.5854 5.1066 3.4182 4.1166 3.6458 5.0793 3.4890 4.4621 4.5754 4.5913 5.2395 3.8125 3.6195 2.9631 2.7534 2.6932 2.3617 1.7053 1.8605 1.4007 2.6033 1.8418 2.2714 2.8882 2.2608 2.1834 2.6204 2.8835 3.2221 3.5698 3.2857 2.8012 3.2704 3.9439 6.3092 3.0257 1.2789 2.7250 2.5286 1.7704 2.8122 2.1246 3.9040 3.9903 3.4327 1.2648 2.1913 3.9492 3.7153 4.6202 1.8751 2.1952 2.8906 1.8482 1.6118 2.2095 1.7075 2.2747 2.1330 1.3650 1.7010 2.0712 1.5003 1.3681 1.8970 1.4106 2.8628 1.3466 3.0485 2.2491 2.5049 2.6808 2.1371 2.0277 2.6392 2.4819 2.5816 2.3783 2.4653 2.3089 2.2969 2.4057 1.7676 2.0639 1.2153 1.3086 1.0662 2.0964 1.4013 1.8433 1.7533 1.3795 1.3382 1.6604 1.1947 1.2506 1.7476 1.5850 1.2620 1.6806 1.2758 1.4403 1.2708 2.3253 1.3586 1.3313 1.2633 1.2108 1.3817 1.2368 2.7295 4.0386 2.3396 1.0843 1.0910 1.0978 1.6958 1.1348 1.1534 1.1315 1.0738 1.0839 1.0597 1.0523 1.0605 3.5452 1.8535 5.7218 5.1170 2.6870 5.8801 1.0706 1.0690 1.0693 1.0825 1.0664 1.0665 1.0352 1.0369 1.0661 1.0619 1.0900 1.0887 1.0873 1.0992 1.0984 1.0984 1.0995 1.0962 1.0978 1.0984 1.0946 1.0868 1.0863 1.0899 1.0947 1.0965 1.0939 1.0962 1.0445 1.1042 0.0001 0.0016 0.0052 0.0043 0.0080 0.0106 0.0199 0.0189 0.0327 0.0429 0.0617 0.0824 0.0672 0.0747 0.0773 0.0870 0.0873 0.0839 0.0717 0.0918 0.0710 0.1399 0.1074 0.1408 0.2296 0.1919 0.1932 0.2475 0.2947 0.3361 0.4013 0.3898 0.3622 0.4335 0.5574 0.9874 0.4941 0.2183 0.4964 0.4990 0.3644 0.6005 0.4779 0.9906 1.0462 1.1041 0.4173 0.7525 1.3742 1.3219 1.6870 0.6943 0.8308 1.1149 0.7309 0.6709 0.9247 0.7671 1.0650 1.0233 0.6734 0.8572 1.0580 0.8172 0.7534 1.0853 0.8084 1.6729 0.7887 1.8623 1.3992 1.5675 1.7182 1.3923 1.3367 1.7766 1.7116 1.8034 1.6773 1.7941 1.7290 1.7264 1.8608 1.3805 1.6351 0.9969 1.0835 0.8897 1.8134 1.2324 1.6423 1.5810 1.2839 1.2714 1.5928 1.1581 1.2282 1.7473 1.6060 1.2913 1.7222 1.3368 1.5113 1.3599 2.5397 1.4902 1.4704 1.4020 1.3558 1.5836 1.4231 3.1602 4.7325 2.8599 1.3279 1.3444 1.3621 2.1118 1.4205 1.4503 1.4371 1.3725 1.3930 1.3805 1.3718 1.4097 4.8031 2.7085 8.4603 7.7135 4.1858 9.2024 5.1588 5.1869 5.3140 5.5082 5.4795 5.4952 5.3845 5.4162 5.6353 5.6891 5.8757 5.9129 5.9237 6.0580 6.0654 6.0809 6.1081 6.1222 6.1458 6.1756 6.1681 6.2346 6.2427 6.3116 6.3834 6.4353 6.4789 6.5059 7.5584 8.7094 0.1829 0.1521 0.2685 0.0177 0.2990 0.0844 8.9226 4.1615 2.9473 1.6739 1.0137 0.8731 2.4727 2.9963 0.5451 4.3832 1.1895 2.0442 0.5916 0.4486 1.8090 1.0550 10.2964 2.2873 4.9496 1.8484 0.8109 3.5050 1.2295 1.4896 12.8098 2.5130 1.1049 0.7288 1.6586 1.4286 12.3404 165.1793 11.8928 35.4866 15.6152 1.1885 49.8174 1.5563 1.9072 27.8324 3.6432 2.3705 5.6715 8.5118 0.6368 76.2081 18.3532 15.8022 37.2470 0.9697 11.6393 2.7317 2.4278 10.8416 1.9579 1.3747 0.1425 1.1250 2.0105 6.1894 4.6354 25.4701 1.6468 15.9302 11.9330 5.9141 4.7938 19.3396 0.1316 3.4943 13.4570 6.4849 37.7251 4.4266 34.1290 33.4887 10.7071 3.7642 6.0220 1.7371 1.2961 2.3152 4.7641 10.6569 8.2037 3.4904 11.1322 2.8586 4.3835 8.5088 2.2283 73.2939 33.1613 2.7116 13.5539 5.6798 2.3880 16.2641 5.8026 2.9748 1.2429 2.6146 12.5532 5.6422 16.3565 4.3862 5.0269 7.6707 3.0933 1.8931 18.8145 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