Gaussian 09 GINC-KIMIK2132 CBGUSER 000040447 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 266.23139999999984 0 1 AuxInfo=1/0/N:21,22,20,18,19,14,15,16,12,17,11,9,10,7,8,5,6,13,3,4,2,1/E:(1,2)(4,5)(7,8)(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,7.3,8.3,18.3/rA:53NCCCCCCCCCCCC3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;;s2s5;s2s6;s3s5;s3s6;s5s6;s2;s4;s12;s13;s13;s1s14;s15;s16;s18s19;s1;s1;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30250.inp" -scrdir="/scratch/" chk=000040447.chk nprocshared=8 mem=31GB #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 000040447 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 14 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 1 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 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 2 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 17 21 22 4 7 8 12 4 9 10 23 13 24 7 9 11 25 8 10 11 26 27 28 29 30 31 32 33 34 35 36 14 37 38 15 16 17 39 40 18 41 19 42 43 44 20 45 20 46 47 48 49 50 51 52 53 1.4581 1.464 1.4639 1.5682 1.5609 1.5482 1.5345 1.5543 1.5456 1.54 1.0966 1.5256 1.1012 1.5417 1.5395 1.5363 1.0958 1.5373 1.5363 1.5372 1.0958 1.0944 1.0979 1.1004 1.0857 1.0972 1.097 1.0956 1.0973 1.0969 1.097 1.5238 1.0984 1.0949 1.3913 1.3912 1.5278 1.0882 1.0931 1.3949 1.0725 1.3949 1.0865 1.0974 1.0982 1.3947 1.0863 1.395 1.086 1.0861 1.0973 1.0944 1.0962 1.0958 1.096 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A110 A111 17 17 21 4 4 4 7 7 8 4 4 4 9 9 10 2 2 2 3 3 13 7 7 7 9 9 11 8 8 8 10 10 11 2 2 2 5 5 27 2 2 2 6 6 29 3 3 3 5 5 31 3 3 3 6 6 33 5 5 5 6 6 35 2 2 2 14 14 37 4 4 15 12 12 12 17 17 39 13 13 18 13 13 19 1 1 1 14 14 43 15 15 20 16 16 20 18 18 19 1 1 1 48 48 49 1 1 1 51 51 52 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 22 7 8 12 8 12 12 9 10 23 10 23 23 3 13 24 13 24 24 9 11 25 11 25 25 10 11 26 11 26 26 5 27 28 27 28 28 6 29 30 29 30 30 5 31 32 31 32 32 6 33 34 33 34 34 6 35 36 35 36 36 14 37 38 37 38 38 15 16 16 17 39 40 39 40 40 18 41 41 19 42 42 14 43 44 43 44 44 20 45 45 20 46 46 19 47 47 48 49 50 49 50 50 51 52 53 52 53 53 110.6094 110.6255 110.2897 106.4982 112.0783 112.0962 106.5707 108.9709 110.3554 107.7652 112.0085 110.6016 107.8274 109.0217 109.5197 109.3416 118.9946 105.7414 113.6534 104.1956 103.315 109.9382 109.0134 109.6738 108.9834 109.6311 109.5836 110.1514 108.8561 109.6741 108.9891 109.7888 109.3593 110.8524 112.2423 110.4242 106.7374 109.6672 106.7626 110.9176 108.4954 115.2087 107.9652 110.5348 103.1996 110.1487 109.9057 110.1822 109.9366 110.0019 106.6046 110.5376 110.2799 109.803 109.9359 109.8121 106.3872 109.6674 110.0768 110.0606 110.1506 110.0494 106.7985 110.9902 109.3749 111.609 108.9661 110.1265 105.6015 119.7253 119.7419 120.5328 110.6692 108.7574 112.1243 109.5839 107.4425 108.2094 119.7308 124.6314 115.5902 119.7296 121.1056 119.1646 110.3314 109.555 111.1147 108.6728 109.8913 107.1922 120.0046 120.0707 119.9222 119.9996 120.0056 119.9947 120.0025 120.0025 119.9949 110.3114 111.9857 112.6507 104.5035 107.4121 109.5683 110.6282 112.157 110.5605 108.4061 106.5142 108.3749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 21 21 21 22 22 22 17 17 17 22 22 22 17 17 17 21 21 21 7 7 7 8 8 8 12 12 12 4 4 4 8 8 8 12 12 12 4 4 4 7 7 7 12 12 12 4 4 4 7 7 7 8 8 8 9 9 9 10 10 10 23 23 23 4 4 4 10 10 10 23 23 23 4 4 4 9 9 9 23 23 23 2 2 3 3 24 24 9 9 9 11 11 11 25 25 25 7 7 7 11 11 11 25 25 25 7 7 7 9 9 9 25 25 25 10 10 10 11 11 11 26 26 26 8 8 8 11 11 11 26 26 26 8 8 8 10 10 10 26 26 26 2 2 2 37 37 37 38 38 38 4 4 16 16 4 4 15 15 12 12 12 39 39 39 40 40 40 13 13 41 41 13 13 42 42 15 15 45 45 16 16 46 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 14 43 44 14 43 44 48 49 50 48 49 50 51 52 53 51 52 53 3 13 24 3 13 24 3 13 24 5 27 28 5 27 28 5 27 28 6 29 30 6 29 30 6 29 30 14 37 38 14 37 38 14 37 38 2 13 24 2 13 24 2 13 24 5 31 32 5 31 32 5 31 32 6 33 34 6 33 34 6 33 34 15 16 15 16 15 16 2 27 28 2 27 28 2 27 28 3 31 32 3 31 32 3 31 32 6 35 36 6 35 36 6 35 36 2 29 30 2 29 30 2 29 30 3 33 34 3 33 34 3 33 34 5 35 36 5 35 36 5 35 36 17 39 40 17 39 40 17 39 40 18 41 18 41 19 42 19 42 1 43 44 1 43 44 1 43 44 20 45 20 45 20 46 20 46 19 47 19 47 18 47 18 47 -58.5921 -178.1925 63.5516 178.9016 59.3012 -58.9548 -169.1925 74.8678 -49.1786 -46.4903 -162.43 73.5235 -176.4574 62.3729 -58.7092 60.8499 -60.3198 178.598 -62.7993 164.3058 48.8527 53.3759 -79.519 165.0279 178.1118 45.2169 -70.2362 60.0856 -59.1708 -178.1689 -59.7247 -178.9811 62.0208 -178.8058 61.9378 -57.0602 -55.8372 -174.2641 70.6742 60.2942 -58.1327 -173.1944 178.4689 60.042 -55.0197 56.0721 176.3324 -67.1842 -61.5514 58.7089 175.1923 -178.2441 -57.9838 58.4996 63.8365 -160.5547 -48.8303 -54.6043 81.0045 -167.2711 -177.0811 -41.4723 70.2521 -60.9224 177.8024 60.6147 60.1682 -61.107 -178.2947 178.9925 57.7173 -59.4704 58.2417 -63.5346 179.5464 -60.1623 178.0614 61.1424 -178.6681 59.5556 -57.3634 41.0292 -139.0014 -89.9756 89.9939 157.7662 -22.2644 -58.837 63.6782 178.9749 60.5696 -176.9152 -61.6186 -179.4499 -56.9347 58.3619 58.6571 179.9138 -62.9873 -60.7678 60.4889 177.5879 179.2958 -59.4474 57.6515 -59.857 61.4838 178.9382 60.141 -178.5182 -61.0638 -179.8933 -58.5525 58.902 57.7618 176.5092 -71.2939 -61.6833 57.0641 169.2611 178.7054 -62.5472 49.6497 -58.8243 63.1546 179.8765 60.5399 -177.4813 -60.7594 -179.6991 -57.7203 59.0017 60.2691 -61.0272 -178.5194 -59.8973 178.8064 61.3143 -179.9239 58.7797 -58.7124 178.7022 -60.8699 58.7546 58.1995 178.6274 -61.7481 -57.1934 63.2345 -177.141 179.9933 2.6157 0.0241 -177.3534 -179.9847 -0.1342 -0.0156 179.835 179.1321 -60.7351 56.2704 59.1983 179.3311 -63.6634 -58.153 61.9798 178.9853 -0.0198 -179.4425 177.5878 -1.8349 0.0027 179.9493 -179.8507 0.0959 0.0072 -179.8524 179.4307 -0.4288 0.0014 179.8609 -179.9452 -0.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 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= 18915 NPrTT= 94083 LenC2= 17205 LenP2D= 54505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.59D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00174 0.00349 0.00511 0.00562 0.00844 0.00882 0.00941 0.00958 0.01067 0.01086 0.01173 0.01623 0.01886 0.02123 0.02156 0.02157 0.02161 0.02165 0.02168 0.02187 0.02242 0.02546 0.02762 0.02796 0.03454 0.03760 0.03888 0.04011 0.04157 0.04279 0.04405 0.04489 0.04570 0.04645 0.04673 0.04689 0.04798 0.04838 0.04885 0.04929 0.04978 0.05132 0.05227 0.05280 0.05595 0.05660 0.06186 0.06431 0.06597 0.07040 0.07047 0.07251 0.07347 0.07435 0.07504 0.07708 0.07751 0.07776 0.07804 0.08041 0.08137 0.08155 0.08222 0.08687 0.08770 0.09057 0.09248 0.09478 0.09662 0.09868 0.11905 0.12736 0.12949 0.12990 0.15009 0.15196 0.15855 0.15983 0.16000 0.16001 0.16003 0.16010 0.16024 0.16048 0.16098 0.16147 0.16375 0.17871 0.19066 0.22000 0.22010 0.22406 0.23232 0.23377 0.24498 0.24538 0.24647 0.24712 0.24993 0.25448 0.25902 0.26247 0.26667 0.27880 0.28250 0.28327 0.28597 0.29200 0.29812 0.30126 0.32227 0.33108 0.33550 0.33687 0.33868 0.33909 0.33930 0.33972 0.33991 0.33996 0.34005 0.34014 0.34022 0.34034 0.34060 0.34114 0.34138 0.34144 0.34153 0.34158 0.34274 0.34310 0.34380 0.34410 0.34631 0.35068 0.35223 0.35254 0.35274 0.35351 0.35889 0.36238 0.37093 0.37281 0.39217 0.40054 0.42331 0.43863 0.46035 0.46439 0.47110 0.52229 RFO step: Lambda=-8.93113263D-09. 1 2 3 0.00137741 0.00000145 0.00000000 0.00000099 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 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 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 2.80588 2.79127 2.79221 2.98709 2.95467 2.95139 2.93823 2.97174 2.93550 2.93334 2.09404 2.89596 2.09929 2.93573 2.93269 2.93439 2.09457 2.92910 2.93281 2.93217 2.09466 2.09370 2.09706 2.09823 2.09001 2.09509 2.09518 2.09097 2.09532 2.09546 2.09516 2.92238 2.10095 2.09745 2.68874 2.69043 2.91564 2.08953 2.09004 2.67109 2.06494 2.66811 2.07532 2.09426 2.12327 2.66962 2.07190 2.67097 2.07144 2.07076 2.08808 2.08382 2.11869 2.08858 2.11871 2.08785 1.97365 1.95058 1.94305 1.85423 1.94944 1.96649 1.85989 1.93830 1.89283 1.89074 1.95414 1.89218 1.90060 1.91295 1.91288 1.89947 2.06839 1.83594 1.97282 1.83404 1.83166 1.91165 1.91599 1.90616 1.90240 1.91293 1.91469 1.91469 1.89993 1.91010 1.91305 1.91301 1.91299 1.94365 1.92182 1.90221 1.91017 1.91706 1.86738 1.94602 1.88938 1.93424 1.90881 1.93278 1.84944 1.91111 1.91759 1.92147 1.91911 1.92328 1.87100 1.91452 1.93335 1.90563 1.93149 1.91677 1.86130 1.90438 1.92349 1.92032 1.91991 1.92429 1.87138 2.03870 1.87936 1.89289 1.89762 1.89304 1.85383 2.18639 2.05430 2.04189 1.93771 1.90672 1.94080 1.91875 1.88376 1.87500 2.11737 2.10285 2.06296 2.12975 2.07193 2.08149 1.98418 1.87286 1.94414 1.89195 1.90376 1.86208 2.10598 2.08493 2.09228 2.09425 2.09182 2.09711 2.07712 2.10265 2.10341 1.90986 1.92717 1.97245 1.88152 1.88630 1.88392 1.91446 1.98131 1.91472 1.88150 1.88536 1.88382 -1.19853 2.99289 0.96080 2.87560 0.78383 -1.24826 3.10821 1.03990 -1.07216 -0.96193 -3.03023 1.14089 -3.06540 1.11193 -0.99710 0.99218 -1.11368 3.06048 -1.08898 2.90828 0.86890 0.93236 -1.35356 2.89024 3.06807 0.78214 -1.25724 1.05947 -1.06276 -3.10609 -1.02150 3.13946 1.09613 -3.07971 1.08125 -0.96208 -0.97401 -3.07442 1.18759 1.04387 -1.05654 -3.07772 3.13181 1.03139 -0.98978 0.98592 3.12549 -1.15854 -1.09191 1.04766 3.04681 -3.13003 -0.99046 1.00870 1.11700 -2.82974 -0.84213 -0.97912 1.35732 -2.93826 -3.09150 -0.75506 1.23255 -1.07113 3.10261 1.04592 1.05812 -1.05132 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-0.00002 0.00001 0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00003 0.00006 -0.00004 -0.00003 0.00003 -0.00095 -0.00088 -0.00083 -0.00092 -0.00084 -0.00080 -0.00134 -0.00137 -0.00133 -0.00132 -0.00134 -0.00130 -0.00027 -0.00021 -0.00026 -0.00029 -0.00023 -0.00029 -0.00009 -0.00001 -0.00009 -0.00015 -0.00008 -0.00015 -0.00001 0.00006 -0.00001 0.00005 0.00001 0.00000 -0.00004 -0.00008 -0.00009 0.00000 -0.00004 -0.00004 0.00018 0.00020 0.00021 0.00013 0.00015 0.00016 0.00005 0.00007 0.00009 -0.00048 -0.00045 -0.00045 -0.00038 -0.00036 -0.00035 -0.00028 -0.00025 -0.00025 0.00009 0.00019 0.00012 0.00005 0.00015 0.00008 0.00009 0.00019 0.00012 0.00003 0.00003 0.00003 0.00001 0.00001 0.00000 0.00006 0.00006 0.00005 0.00012 0.00016 0.00014 0.00011 0.00015 0.00013 0.00006 0.00010 0.00008 -0.00104 -0.00110 -0.00104 -0.00111 -0.00098 -0.00104 0.00000 0.00004 0.00005 -0.00001 0.00003 0.00003 0.00000 0.00004 0.00004 -0.00007 -0.00004 -0.00005 -0.00008 -0.00006 -0.00006 -0.00006 -0.00004 -0.00005 0.00006 0.00005 0.00004 0.00008 0.00007 0.00006 0.00005 0.00005 0.00004 -0.00011 -0.00015 -0.00020 -0.00012 -0.00015 -0.00021 -0.00014 -0.00017 -0.00022 -0.00011 -0.00014 -0.00015 -0.00014 -0.00017 -0.00018 -0.00010 -0.00013 -0.00014 0.00000 0.00001 0.00001 0.00003 0.00004 0.00004 0.00001 0.00002 0.00002 -0.00078 -0.00075 -0.00071 -0.00075 -0.00072 -0.00067 -0.00077 -0.00075 -0.00070 -0.00004 -0.00002 0.00002 0.00004 0.00005 0.00005 -0.00001 -0.00001 -0.00059 -0.00064 -0.00070 -0.00058 -0.00063 -0.00068 -0.00060 -0.00065 -0.00070 -0.00002 -0.00003 -0.00003 -0.00004 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00003 0.00005 -0.00001 0.00001 2.80590 2.79127 2.79220 2.98701 2.95468 2.95142 2.93825 2.97180 2.93548 2.93333 2.09404 2.89599 2.09932 2.93577 2.93269 2.93441 2.09458 2.92907 2.93282 2.93219 2.09467 2.09372 2.09707 2.09825 2.09002 2.09510 2.09520 2.09101 2.09533 2.09548 2.09517 2.92239 2.10096 2.09745 2.68874 2.69041 2.91570 2.08955 2.09004 2.67114 2.06494 2.66813 2.07533 2.09427 2.12328 2.66964 2.07191 2.67099 2.07145 2.07077 2.08811 2.08383 2.11871 2.08860 2.11874 2.08786 1.97369 1.95061 1.94298 1.85417 1.94958 1.96651 1.85981 1.93827 1.89285 1.89074 1.95408 1.89215 1.90066 1.91296 1.91289 1.89947 2.06856 1.83591 1.97266 1.83405 1.83166 1.91168 1.91600 1.90615 1.90237 1.91292 1.91470 1.91466 1.89990 1.91011 1.91308 1.91299 1.91301 1.94366 1.92183 1.90218 1.91019 1.91703 1.86738 1.94603 1.88935 1.93431 1.90880 1.93277 1.84941 1.91108 1.91763 1.92146 1.91911 1.92330 1.87099 1.91454 1.93333 1.90565 1.93146 1.91677 1.86131 1.90437 1.92349 1.92033 1.91991 1.92431 1.87137 2.03872 1.87929 1.89291 1.89767 1.89300 1.85386 2.18637 2.05428 2.04194 1.93765 1.90671 1.94085 1.91881 1.88370 1.87502 2.11736 2.10286 2.06297 2.12973 2.07194 2.08150 1.98421 1.87284 1.94416 1.89188 1.90381 1.86204 2.10596 2.08494 2.09228 2.09425 2.09184 2.09709 2.07713 2.10267 2.10339 1.90989 1.92716 1.97245 1.88153 1.88630 1.88390 1.91447 1.98128 1.91478 1.88146 1.88533 1.88385 -1.19948 2.99201 0.95997 2.87468 0.78298 -1.24906 3.10686 1.03854 -1.07349 -0.96325 -3.03157 1.13959 -3.06567 1.11172 -0.99736 0.99188 -1.11391 3.06019 -1.08907 2.90827 0.86881 0.93221 -1.35364 2.89009 3.06806 0.78221 -1.25725 1.05951 -1.06275 -3.10609 -1.02154 3.13938 1.09604 -3.07971 1.08122 -0.96212 -0.97383 -3.07422 1.18780 1.04400 -1.05639 -3.07756 3.13186 1.03147 -0.98970 0.98544 3.12503 -1.15899 -1.09230 1.04730 3.04646 -3.13030 -0.99071 1.00845 1.11709 -2.82954 -0.84201 -0.97907 1.35748 -2.93818 -3.09141 -0.75486 1.23267 -1.07110 3.10265 1.04594 1.05812 -1.05131 -3.10802 -3.13258 1.04117 -1.01553 1.04680 -1.09046 -3.13515 -1.04357 3.10236 1.05767 -3.13609 1.00984 -1.03485 0.94208 -2.23813 -1.31042 1.79257 2.98379 -0.19641 -1.04206 1.08696 3.13222 1.04613 -3.10804 -1.06278 -3.13715 -1.00813 1.03713 1.02705 3.13559 -1.08889 -1.06949 1.03905 3.09776 3.11799 -1.05666 1.00205 -1.03426 1.07559 3.13563 1.05961 -3.11373 -1.05368 -3.12897 -1.01912 1.04092 1.01388 3.10281 -1.14861 -1.07939 1.00954 3.04130 3.11333 -1.08093 0.95083 -1.03971 1.09865 -3.13419 1.04549 -3.09932 -1.04898 -3.13741 -0.99904 1.05131 1.04466 -1.06737 -3.12766 -1.04959 3.12156 1.06128 3.13332 1.02129 -1.03900 3.12388 -1.04034 1.02629 0.99384 3.11280 -1.10376 -1.01492 1.10405 -3.11251 3.10567 -0.03843 0.00244 3.14152 -3.10505 0.03101 0.00116 3.13723 -3.08438 -1.00352 1.01759 1.08695 -3.11537 -1.09426 -0.95317 1.12770 -3.13438 -0.00340 3.13904 3.14065 -0.00010 -0.00385 3.14069 -3.13988 0.00465 0.00067 -3.14086 3.14141 -0.00013 0.00287 -3.13878 3.14151 -0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.009061 0.001377 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.654823e-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 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 17 21 22 4 7 8 12 4 9 10 23 13 24 7 9 11 25 8 10 11 26 27 28 29 30 31 32 33 34 35 36 14 37 38 15 16 17 39 40 18 41 19 42 43 44 20 45 20 46 47 48 49 50 51 52 53 1.4848 1.4771 1.4776 1.5807 1.5635 1.5618 1.5548 1.5726 1.5534 1.5523 1.1081 1.5325 1.1109 1.5535 1.5519 1.5528 1.1084 1.55 1.552 1.5516 1.1084 1.1079 1.1097 1.1103 1.106 1.1087 1.1087 1.1065 1.1088 1.1089 1.1087 1.5465 1.1118 1.1099 1.4228 1.4237 1.5429 1.1057 1.106 1.4135 1.0927 1.4119 1.0982 1.1082 1.1236 1.4127 1.0964 1.4134 1.0962 1.0958 1.105 1.1027 1.1212 1.1052 1.1212 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A110 A111 17 17 21 4 4 4 7 7 8 4 4 4 9 9 10 2 2 2 3 3 13 7 7 7 9 9 11 8 8 8 10 10 11 2 2 2 5 5 27 2 2 2 6 6 29 3 3 3 5 5 31 3 3 3 6 6 33 5 5 5 6 6 35 2 2 2 14 14 37 4 4 15 12 12 12 17 17 39 13 13 18 13 13 19 1 1 1 14 14 43 15 15 20 16 16 20 18 18 19 1 1 1 48 48 49 1 1 1 51 51 52 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 22 7 8 12 8 12 12 9 10 23 10 23 23 3 13 24 13 24 24 9 11 25 11 25 25 10 11 26 11 26 26 5 27 28 27 28 28 6 29 30 29 30 30 5 31 32 31 32 32 6 33 34 33 34 34 6 35 36 35 36 36 14 37 38 37 38 38 15 16 16 17 39 40 39 40 40 18 41 41 19 42 42 14 43 44 43 44 44 20 45 45 20 46 46 19 47 47 48 49 50 49 50 50 51 52 53 52 53 53 113.0817 111.7599 111.3285 106.2398 111.6946 112.6718 106.564 111.0564 108.4514 108.3314 111.9638 108.414 108.8965 109.6038 109.6002 108.8315 118.5101 105.1914 113.0345 105.0828 104.9462 109.5295 109.7779 109.2147 108.9994 109.6027 109.7039 109.7035 108.8577 109.4408 109.6098 109.6071 109.6062 111.3629 110.1119 108.9884 109.4448 109.8392 106.9928 111.499 108.2533 110.8235 109.3666 110.7403 105.9653 109.4984 109.87 110.092 109.957 110.1959 107.2004 109.6939 110.7727 109.1844 110.6663 109.823 106.6445 109.113 110.2081 110.0264 110.0029 110.2538 107.2222 116.8092 107.6792 108.4546 108.7255 108.4635 106.2169 125.2711 117.7025 116.9918 111.0224 109.2468 111.1995 109.9363 107.9313 107.4298 121.3164 120.4847 118.1987 122.0257 118.713 119.2605 113.6849 107.3067 111.391 108.4008 109.0773 106.6891 120.6635 119.4575 119.879 119.9918 119.8522 120.1558 119.0102 120.4731 120.5167 109.4267 110.4188 113.0129 107.8033 108.0771 107.9408 109.6906 113.5206 109.7055 107.8019 108.0233 107.935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 21 21 21 22 22 22 17 17 17 22 22 22 17 17 17 21 21 21 7 7 7 8 8 8 12 12 12 4 4 4 8 8 8 12 12 12 4 4 4 7 7 7 12 12 12 4 4 4 7 7 7 8 8 8 9 9 9 10 10 10 23 23 23 4 4 4 10 10 10 23 23 23 4 4 4 9 9 9 23 23 23 2 2 3 3 24 24 9 9 9 11 11 11 25 25 25 7 7 7 11 11 11 25 25 25 7 7 7 9 9 9 25 25 25 10 10 10 11 11 11 26 26 26 8 8 8 11 11 11 26 26 26 8 8 8 10 10 10 26 26 26 2 2 2 37 37 37 38 38 38 4 4 16 16 4 4 15 15 12 12 12 39 39 39 40 40 40 13 13 41 41 13 13 42 42 15 15 45 45 16 16 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 14 43 44 14 43 44 48 49 50 48 49 50 51 52 53 51 52 53 3 13 24 3 13 24 3 13 24 5 27 28 5 27 28 5 27 28 6 29 30 6 29 30 6 29 30 14 37 38 14 37 38 14 37 38 2 13 24 2 13 24 2 13 24 5 31 32 5 31 32 5 31 32 6 33 34 6 33 34 6 33 34 15 16 15 16 15 16 2 27 28 2 27 28 2 27 28 3 31 32 3 31 32 3 31 32 6 35 36 6 35 36 6 35 36 2 29 30 2 29 30 2 29 30 3 33 34 3 33 34 3 33 34 5 35 36 5 35 36 5 35 36 17 39 40 17 39 40 17 39 40 18 41 18 41 19 42 19 42 1 43 44 1 43 44 1 43 44 20 45 20 45 20 46 20 46 19 47 19 47 18 47 18 -68.6705 171.4799 55.0497 164.7596 44.9099 -71.5203 178.0871 59.582 -61.4304 -55.1143 -173.6194 65.3682 -175.6343 63.7089 -57.1294 56.8475 -63.8093 175.3524 -62.3938 166.6324 49.7844 53.4203 -77.5535 165.5985 175.7874 44.8136 -72.0343 60.7029 -60.8916 -177.9658 -58.5277 179.8778 62.8036 -176.4542 61.9513 -55.1229 -55.8065 -176.1513 68.0437 59.8094 -60.5354 -176.3403 179.4393 59.0945 -56.7105 56.4891 179.0774 -66.3796 -62.5619 60.0264 174.5695 -179.3373 -56.749 57.7941 63.9994 -162.132 -48.2507 -56.0996 77.769 -168.3497 -177.13 -43.2615 70.6198 -61.3714 177.7667 59.9265 60.6258 -60.2361 -178.0763 -179.4869 59.6513 -58.1889 59.97 -62.488 -179.6389 -59.7984 177.7436 60.5926 -179.688 57.8539 -59.297 54.0367 -128.1719 -75.0215 102.7699 171.0146 -11.1939 -59.7059 62.2757 179.4602 59.9395 -178.079 -60.8945 -179.7453 -57.7638 59.4207 58.8494 179.6584 -62.3858 -61.2728 59.5363 177.4921 178.6513 -60.5396 57.4162 -59.2619 61.6238 179.6561 60.7068 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 0.1577 -0.4822 -0.3606 0.6224 -132.4788 -136.8799 -130.3448 5.5313 -0.5832 -1.1979 0.7557 -3.6454 2.8897 5.5313 -0.5832 -1.1979 5.1463 -45.9010 2.3213 2.4286 -13.4654 2.4744 5.5306 -17.3981 -16.0333 13.2488 -5445.9624 -3107.4683 -1011.9498 -7.9793 1.0295 159.0849 9.4217 -20.9629 11.3803 -1492.2439 -1094.0161 -660.8491 -34.2146 18.0991 14.1863 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:21,22,20,18,19,14,15,16,12,17,11,9,10,7,8,5,6,13,3,4,2,1/E:(1,2)(4,5)(7,8)(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,7.3,8.3,18.3/rA:53NCCCCCCCCCCCC3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;;s2s5;s2s6;s3s5;s3s6;s5s6;s2;s4;s12;s13;s13;s1s14;s15;s16;s18s19;s1;s1;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3517680 0.2078250 0.1528709 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= 278 278 278 278 278 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 18915 NPrTT= 94083 LenC2= 17047 LenP2D= 53715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.98D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 275 275 277 277 277 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -871.865470186834 -871.995534370676 -0.130064183842 -872.321680494573 -0.326146123897 -872.329901416276 -0.008220921703 -872.338025556136 -0.008124139860 -872.339000788458 -0.000975232322 -872.339047671936 -0.000046883478 -872.338778712327 0.000268959609 -872.338779904660 -0.000001192333 -872.338779911934 -0.000000007274 -872.338780468557 -0.000000556623 -872.338780498468 -0.000000029910 -872.338780500795 -0.000000002328 -872.338780500985 -0.000000000190 -872.338780500953 0.000000000032 -872.338780500930 0.000000000023 -872.338780501 16 8.688589346563e+02 -5.908800738362e+03 2.225646429988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738284. IVT= 261176 IEndB= 261176 NGot= 4160749568 MDV= 3364343737 LenX= 3364343737 LenY= 3364263772 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.20402167e-02 -1.89721334e-01 -1.41861467e-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 7 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 1 -0.007694821 0.005971587 0.005548265 0.001746736 -0.000227909 -0.004192878 0.006327866 0.007988531 -0.001908785 -0.004363674 -0.002153316 0.010686049 0.001689474 -0.002520800 -0.004671654 0.000135729 0.001605183 0.002127983 0.008088340 -0.003493547 0.005349747 0.006971077 0.010655951 0.000400697 -0.000714287 -0.000178137 0.001596840 -0.002340374 -0.006116518 -0.001993995 0.003722731 0.001352420 -0.000199300 0.002447167 0.004948843 0.005918677 0.022114953 0.034429881 -0.006479879 -0.009280511 -0.000588248 -0.014008676 -0.003404886 -0.019727470 -0.009637025 -0.005861481 -0.004389751 0.008196903 0.011191752 0.007199300 0.006857708 -0.000415139 -0.006278228 -0.006867040 -0.005651134 -0.005450443 0.008827482 -0.006983604 -0.012740083 -0.003387229 -0.006217172 0.005374039 0.015514109 -0.002233074 0.009861815 0.003756227 -0.002392200 -0.006042977 0.003652422 -0.001736160 0.004953676 0.005129080 0.001200187 0.006898702 0.003823201 0.005171952 -0.001896156 -0.005789260 -0.008094895 -0.000607417 0.003192013 -0.000624938 0.003910580 -0.006413684 -0.001265630 0.007687972 -0.002551923 -0.005648085 -0.011847703 -0.002881134 0.007128188 -0.000598332 0.002435788 -0.005510726 0.001047276 0.005790151 -0.001777562 -0.007413723 -0.003649193 0.006239852 -0.000405749 0.003658043 -0.000169199 0.005812122 -0.005160536 0.007186924 -0.000692906 0.003089746 0.002477139 0.006516163 -0.004907456 -0.001379809 -0.008055134 -0.002123920 -0.000472974 -0.006353354 0.005315860 0.001743388 0.004971282 0.003351722 0.006928008 0.010987976 -0.004743354 0.000454797 0.005210708 0.005564176 -0.001440686 0.005729626 -0.003820103 -0.002697901 -0.013230149 -0.008893346 0.000470927 -0.003006887 -0.006248430 -0.003854885 -0.003375038 0.004783995 -0.003381093 -0.006039328 -0.001187660 -0.006478343 0.002160305 0.000905907 0.006374629 -0.001162566 0.000396601 0.000673568 -0.013640093 -0.005673474 -0.003787140 0.000008599 0.004926856 -0.006727908 -0.011033676 -0.008590565 0.002114910 0.003983101 -0.004815753 0.034429881 0.006690302 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -872.358148948012 -872.358174837651 -0.000025889639 -872.358174767078 0.000000070574 -872.358174989970 -0.000000222892 -872.358174991321 -0.000000001352 -872.358174995625 -0.000000004304 -872.358174995629 -0.000000000005 -872.358174995666 -0.000000000036 -872.358174996 8 8.675274122194e+02 -5.830988724976e+03 2.187536671498e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738284. IVT= 261176 IEndB= 261176 NGot= 4160749568 MDV= 3364343737 LenX= 3364343737 LenY= 3364263772 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.978589 -9.908447 -9.905904 -9.902367 -9.901762 -9.901511 -9.901456 -9.900835 -9.899654 -9.898269 -9.897549 -9.895956 -9.893242 -9.891422 -9.891178 -9.881911 -9.880614 -9.880422 -9.880261 -9.879886 -9.879304 -9.876846 -0.823752 -0.787680 -0.767428 -0.716458 -0.700228 -0.686207 -0.674550 -0.668431 -0.659169 -0.625846 -0.604794 -0.595452 -0.592247 -0.548780 -0.539368 -0.532243 -0.517206 -0.509353 -0.501085 -0.487936 -0.463843 -0.442431 -0.416920 -0.412276 -0.410540 -0.408488 -0.395488 -0.392524 -0.386359 -0.384117 -0.382532 -0.377186 -0.366385 -0.360303 -0.356060 -0.350723 -0.341256 -0.336569 -0.334041 -0.333577 -0.326764 -0.317978 -0.313419 -0.311838 -0.306762 -0.299083 -0.295995 -0.286041 -0.280230 -0.280095 -0.276639 -0.276037 -0.266951 -0.263258 -0.239024 -0.233074 -0.230010 -0.220470 -0.209028 -0.150068 -0.033829 -0.032322 0.068048 0.078684 0.084399 0.091113 0.097709 0.098280 0.105253 0.110594 0.116669 0.117448 0.119416 0.122715 0.123823 0.129176 0.131010 0.136327 0.139688 0.141697 0.144334 0.149119 0.152264 0.157014 0.160449 0.164134 0.166231 0.174413 0.178765 0.182063 0.184552 0.187963 0.193740 0.195720 0.197270 0.203770 0.204648 0.210254 0.215386 0.218112 0.221405 0.225254 0.226103 0.233573 0.238386 0.240509 0.242116 0.245715 0.248098 0.255915 0.260246 0.261992 0.265808 0.271579 0.276481 0.282263 0.288077 0.295594 0.301298 0.304434 0.309062 0.314030 0.320330 0.328117 0.331077 0.339139 0.342933 0.347611 0.351329 0.358264 0.366628 0.368363 0.370838 0.379299 0.387270 0.393943 0.397699 0.402506 0.402974 0.410972 0.416596 0.419050 0.421250 0.431973 0.439720 0.448013 0.451690 0.454736 0.463447 0.473637 0.482008 0.487573 0.491790 0.500784 0.504455 0.519625 0.520817 0.523786 0.543861 0.545334 0.547786 0.556269 0.557197 0.576491 0.589275 0.603318 0.613991 0.620697 0.630380 0.645011 0.665820 0.670170 0.683462 0.698822 0.707780 0.725430 0.733584 0.743904 0.765757 0.798355 0.803934 0.828045 0.844262 0.856747 0.863734 0.877386 0.903387 0.915250 0.920687 0.934200 0.943806 0.944920 0.957529 0.971245 0.981895 0.988904 1.014646 1.027473 1.037254 1.045294 1.050238 1.052005 1.074298 1.085775 1.088765 1.097479 1.112680 1.118740 1.125054 1.143819 1.146837 1.156561 1.170125 1.176548 1.177696 1.196931 1.203516 1.209986 1.217292 1.228666 1.232795 1.245459 1.257968 1.271612 1.286279 1.308092 1.349442 1.369340 1.376240 1.394290 1.414152 1.441646 1.491630 1.507956 1.529598 1.564091 1.577952 1.606078 22.363955 22.478432 22.538830 22.563711 22.569826 22.586083 22.603476 22.618009 22.620896 22.630991 22.667703 22.692301 22.694393 22.696350 22.703023 22.709277 22.718362 22.726013 22.743926 22.778220 22.797768 31.547057 22.050074 15.954868 15.958516 15.959370 15.955512 15.957719 15.955300 15.956253 15.957676 15.954427 15.953925 15.956457 15.958204 15.958766 15.958689 15.957148 15.957321 15.956097 15.957059 15.956458 15.956675 15.956548 1.744462 1.272364 1.444050 1.354678 1.435931 1.385605 1.430707 1.595602 1.543586 1.416518 1.456385 1.459756 1.417613 1.417991 1.433610 1.453105 1.308262 1.318766 1.389516 1.250504 1.045156 1.031852 0.958209 1.169289 1.174481 1.221539 1.049111 1.152908 1.116231 1.048977 1.127005 1.233653 1.184451 1.168562 1.067633 1.169351 1.161166 1.111506 1.127778 1.088859 1.183064 1.014979 1.149962 1.235454 1.220913 1.304125 1.314727 1.355185 1.277789 1.359446 1.247139 1.261389 1.299008 1.257187 1.368973 1.378884 1.402382 1.141733 1.257828 1.653748 1.372748 1.429829 1.105298 1.070850 1.199367 1.208888 1.185741 1.379643 1.150189 1.285798 1.181277 1.158969 1.161169 1.034982 1.175990 1.197978 1.217783 1.141306 1.142125 1.174796 1.253150 1.141446 1.311731 1.136342 1.111951 1.270106 1.282074 1.258489 1.245090 1.327454 1.183058 1.307588 1.324305 1.185986 1.212577 1.416970 1.373724 1.421727 1.356797 1.434189 1.378829 1.117399 1.284234 1.454873 1.363157 1.417396 1.368749 1.430608 1.405454 1.472483 1.349909 1.438274 1.536897 1.515243 1.457223 1.480591 1.353840 1.358268 1.492831 1.420607 1.359895 1.502456 1.484550 1.297701 1.393201 1.390794 1.959779 1.640897 1.621561 1.508422 1.701002 1.893649 1.974401 1.993922 2.273298 1.855601 1.835417 2.336213 2.098707 1.793958 1.978459 1.812412 1.993037 2.178590 1.918166 2.114172 2.402178 1.826030 2.050383 2.325516 2.333966 2.222217 2.283952 2.090901 2.182703 2.081190 2.113844 2.004122 2.201667 2.030296 2.181904 2.111807 2.067452 2.056996 2.063894 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.15938 0.83087 0.83598 0.72621 0.92375 1.11767 0.98113 0.06804 0.25993 0.13101 1.17433 0.81389 0.71765 0.52813 0.87628 0.85031 0.85547 -0.07229 -0.05654 -0.15218 1.17431 0.81399 0.71915 0.60465 0.84926 0.89105 0.88189 0.01125 0.12387 0.12499 1.17426 0.81383 0.71121 0.71141 0.88165 0.86672 0.89585 0.09246 0.00416 0.11159 1.17429 0.81410 0.71912 0.58184 0.86294 0.89723 0.87036 0.02056 0.10928 0.04186 1.17428 0.81411 0.71975 0.58144 0.88306 0.86239 0.88767 0.07146 0.02438 0.07271 1.17426 0.81406 0.71977 0.66284 0.88665 0.87809 0.90867 0.13155 0.17624 0.24875 1.17424 0.81402 0.71839 0.67324 0.87178 0.92455 0.88789 0.08569 0.24626 0.18140 1.17427 0.81413 0.72185 0.64016 0.91908 0.86419 0.88783 0.25770 0.06044 0.16249 1.17424 0.81415 0.72025 0.64290 0.89878 0.89960 0.88200 0.17255 0.15958 0.09397 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0.21397 -1.15570 0.28173 -0.40209 -0.54146 0.24690 0.15485 0.29791 0.17380 -0.36387 0.08691 -0.25412 0.05974 0.49999 -0.36834 -0.09626 -0.03084 0.05465 0.27070 0.32076 -0.35120 0.33509 0.05111 -0.14913 0.21164 -0.10184 -0.03743 0.02337 0.01411 0.02054 -0.00791 -0.01880 -0.08504 0.00250 0.03672 0.08883 -0.09332 0.01409 0.02108 0.03318 0.00924 -0.01728 -0.01955 0.01093 -0.00094 0.00602 -0.00005 0.00048 0.00773 0.00213 -0.00074 0.03058 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.15941 0.83091 0.83320 0.73601 0.92149 1.07080 1.01225 0.09589 0.22582 0.19133 1.17438 0.81390 0.71743 0.53946 0.86545 0.84504 0.84962 -0.05681 -0.04136 -0.12347 1.17435 0.81402 0.71870 0.61135 0.83970 0.88952 0.87401 0.01409 0.12035 0.11128 1.17431 0.81387 0.71156 0.71639 0.87377 0.85696 0.89334 0.09438 0.01316 0.11802 1.17433 0.81411 0.71903 0.59139 0.85509 0.88983 0.86504 0.02285 0.10553 0.04342 1.17433 0.81411 0.71860 0.59664 0.87180 0.85440 0.88592 0.06275 0.01876 0.08904 1.17430 0.81408 0.71914 0.67212 0.87535 0.87675 0.90367 0.12087 0.17894 0.24074 1.17429 0.81405 0.71754 0.67771 0.86532 0.91595 0.87740 0.07194 0.24935 0.17055 1.17430 0.81415 0.72098 0.65164 0.91180 0.85847 0.88354 0.24448 0.06052 0.16527 1.17428 0.81416 0.71901 0.65797 0.89629 0.89080 0.87317 0.18482 0.15574 0.09906 1.17430 0.81419 0.72111 0.64729 0.89339 0.88251 0.87883 0.18662 0.15376 0.12602 1.17429 0.81407 0.71762 0.70016 0.86137 0.91878 0.87847 0.06566 0.19693 0.16010 1.17442 0.81381 0.75339 0.44498 0.81575 0.87204 0.88236 0.05151 -0.07723 -0.21084 1.17426 0.81412 0.72094 0.63463 0.85478 0.92829 0.88505 0.05981 0.18715 0.15474 1.17437 0.81394 0.75142 0.54587 0.83411 0.88653 0.89695 0.22356 0.07769 0.17925 1.17440 0.81399 0.75222 0.55873 0.82404 0.89095 0.89522 0.19137 0.14387 0.22116 1.17437 0.81415 0.73069 0.63517 0.83165 0.93059 0.85359 0.03386 0.24614 0.11849 1.17441 0.81409 0.75347 0.53609 0.81830 0.88723 0.89983 0.13680 0.09684 0.14542 1.17441 0.81412 0.75376 0.53039 0.82670 0.88375 0.89463 0.21444 0.05661 0.08842 1.17441 0.81416 0.75382 0.54080 0.82473 0.89761 0.88264 0.16978 0.16201 0.02972 1.17430 0.81433 0.73348 0.69240 0.93758 0.84750 0.88944 0.21716 0.14320 0.17368 1.17431 0.81431 0.73464 0.68128 0.84760 0.91757 0.90493 0.14487 0.20098 0.19743 0.51811 0.26432 0.51877 0.28554 0.51880 0.28743 0.51901 0.28787 0.51651 0.26921 0.51477 0.28348 0.51429 0.28850 0.51918 0.27933 0.51495 0.28373 0.51547 0.28451 0.51719 0.26599 0.51469 0.28836 0.51525 0.28794 0.51537 0.28695 0.51338 0.30498 0.51314 0.27790 0.51845 0.25835 0.51399 0.26399 0.52025 0.25572 0.51716 0.25464 0.51655 0.27771 0.51053 0.30952 0.51675 0.26129 0.51666 0.25995 0.51613 0.25694 0.51353 0.27031 0.51550 0.25555 0.50803 0.30585 0.51344 0.26784 0.50884 0.30689 0.51407 0.26116 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 N 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 H -0.077111 0.416345 -0.167356 -0.265769 -0.080618 -0.086355 -0.575959 -0.534095 -0.485137 -0.465311 -0.478026 -0.487469 0.479808 -0.413758 -0.383695 -0.465953 -0.368707 -0.262488 -0.237232 -0.249669 -0.623063 -0.617919 0.217572 0.195687 0.193762 0.193127 0.214276 0.201754 0.197211 0.201494 0.201321 0.200020 0.216816 0.196947 0.196809 0.197689 0.181639 0.208961 0.223207 0.222023 0.224033 0.228200 0.205741 0.179951 0.221966 0.223394 0.226929 0.216167 0.228946 0.186127 0.218717 0.184276 0.224774 0.00000 6.09443877e-02 -1.04318228e-01 -1.78606742e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1549 -0.2652 -0.4540 0.5481 -131.7161 -135.7524 -132.1081 4.7750 -0.7422 -0.9373 1.4761 -2.5602 1.0841 4.7750 -0.7422 -0.9373 -4.0686 -42.3056 -0.5155 -4.5739 -8.3709 1.1834 4.1781 -14.4608 -20.9129 15.6546 -5906.8758 -3255.6751 -985.1719 37.5773 6.7275 204.3393 43.4010 -11.1696 31.0228 -1592.0364 -1176.3747 -692.9851 -27.5237 12.7250 33.8507 0 -872.358175 4.438E-9 9.784E-6 1.0974305,-1.9034675,0.8060371,3.5500809,-0.5517979,-0.6968452 C01 [X(C21H31N1)] 0.0609444 -0.1043182 -0.1786067 @ -0.000006012 -0.000001070 0.000012761 0.000006509 -0.000015037 -0.000005381 0.000007361 0.000003521 -0.000011587 0.000002091 0.000021991 -0.000013857 0.000007652 -0.000003720 -0.000013191 -0.000006631 -0.000003297 -0.000018420 -0.000006223 -0.000002389 -0.000009348 -0.000002707 0.000001955 0.000002751 0.000008739 0.000004784 -0.000017355 -0.000005361 0.000001014 -0.000009042 0.000001332 -0.000000026 -0.000015740 -0.000012421 0.000002899 -0.000001363 -0.000011706 -0.000020218 0.000017118 0.000013679 -0.000004690 0.000015413 0.000003845 0.000015775 -0.000002993 0.000020166 0.000021982 0.000001392 -0.000009251 -0.000001579 0.000012236 -0.000005175 -0.000013080 -0.000003633 -0.000000606 -0.000006752 0.000011887 -0.000002107 -0.000003896 0.000011921 0.000006571 0.000007008 0.000013235 0.000013579 -0.000003345 0.000020140 0.000005417 0.000000147 -0.000006801 -0.000000627 0.000008808 0.000004650 0.000005514 0.000006039 -0.000014469 -0.000005931 -0.000006005 -0.000020166 -0.000002274 0.000001581 -0.000002353 -0.000001122 0.000000553 -0.000013603 -0.000009215 0.000004390 -0.000015587 -0.000009132 -0.000007395 -0.000013313 0.000013940 0.000003466 -0.000013635 0.000006848 0.000004797 -0.000004297 -0.000003659 -0.000008014 -0.000014642 0.000006773 0.000000314 -0.000015501 -0.000004608 0.000004222 -0.000022077 0.000004828 0.000000566 -0.000021080 0.000000312 0.000002698 -0.000002456 -0.000009581 -0.000006432 0.000003002 0.000003924 -0.000003497 0.000012544 0.000001851 0.000005980 0.000001722 -0.000004369 -0.000003449 -0.000001675 0.000008770 0.000003596 0.000008461 -0.000005373 0.000005762 0.000006081 -0.000005291 -0.000007383 0.000004898 -0.000008689 -0.000006079 0.000003215 0.000004272 -0.000000752 0.000015651 -0.000005809 -0.000003957 0.000014425 0.000003334 0.000006270 0.000028785 0.000012189 -0.000001427 0.000013378 -0.000004325 -0.000003775 0.000017935 -0.000005364 0.000002131 0.000022779 -0.000009070 -0.000009830 0.000013977 -0.000006859 0.000004847 0.000013209 266.23139999999984 AuxInfo=1/0/N:21,22,20,18,19,14,15,16,12,17,11,9,10,7,8,5,6,13,3,4,2,1/E:(1,2)(4,5)(7,8)(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,7.3,8.3,18.3/rA:53NCCCCCCCCCCCC3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;;s2s5;s2s6;s3s5;s3s6;s5s6;s2;s4;s12;s13;s13;s1s14;s15;s16;s18s19;s1;s1;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000040447 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H31N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 266.23139999999984 0 1 AuxInfo=1/0/N:21,22,20,18,19,14,15,16,12,17,11,9,10,7,8,5,6,13,3,4,2,1/E:(1,2)(4,5)(7,8)(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,7.3,8.3,18.3/rA:53NCCCCCCCCCCCC3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;;s2s5;s2s6;s3s5;s3s6;s5s6;s2;s4;s12;s13;s13;s1s14;s15;s16;s18s19;s1;s1;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9471.inp" -scrdir="/scratch/" chk=000040447-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 000040447 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 14 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 1 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 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 2 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 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 (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| 0.000403 0.000090 0.090085 0.023771 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.792102e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1903.5664575450 282 652 282 82 82 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 53 53 53 1.00e+00 60 F C21H31N 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 0 266.23139999999984 AuxInfo=1/0/N:21,22,20,18,19,14,15,16,12,17,11,9,10,7,8,5,6,13,3,4,2,1/E:(1,2)(4,5)(7,8)(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,7.3,8.3,18.3/rA:53NCCCCCCCCCCCC3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;;s2s5;s2s6;s3s5;s3s6;s5s6;s2;s4;s12;s13;s13;s1s14;s15;s16;s18s19;s1;s1;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3517680 0.2078250 0.1528709 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= 18915 NPrTT= 94083 LenC2= 17047 LenP2D= 53715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.98D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 276 277 277 277 277 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -871.920835357267 -872.040288802837 -0.119453445570 -872.343796408397 -0.303507605560 -872.349557896227 -0.005761487830 -872.356969562203 -0.007411665976 -872.357864561797 -0.000894999594 -872.357920690703 -0.000056128906 -872.358106637651 -0.000185946948 -872.358115145202 -0.000008507551 -872.358113963431 0.000001181771 -872.358115634416 -0.000001670985 -872.358115661848 -0.000000027433 -872.358115663202 -0.000000001353 -872.358115663327 -0.000000000126 -872.358115663295 0.000000000032 -872.358115663 15 8.675277707110e+02 -5.830989596481e+03 2.187537252562e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261088 IEndB= 261088 NGot= 402653184 MDV= 402488543 LenX= 402488543 LenY= 402408578 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652368 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= 800000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 2.71D+02 6.73D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 3.18D+01 1.31D+00. 159 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 1.05D-01 3.47D-02. 159 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 2.15D-05 2.88D-04. 71 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 3.20D-09 6.55D-06. 3 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 4.14D-13 3.77D-08. 2 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 4.76D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 712 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.833 23.413 232.835 10.016 -4.819 191.011 339.597 43.525 392.859 35.566 -18.365 371.675 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11332.200S Sun May 7 05:56:59 2017 -13.97859 -9.90843 -9.90591 -9.90237 -9.90174 -9.90152 -9.90143 -9.90082 -9.89966 -9.89824 -9.89752 -9.89596 -9.89324 -9.89141 -9.89117 -9.88191 -9.88060 -9.88042 -9.88025 -9.87988 -9.87932 -9.87685 -0.82376 -0.78768 -0.76741 -0.71646 -0.70022 -0.68621 -0.67455 -0.66842 -0.65916 -0.62585 -0.60480 -0.59544 -0.59225 -0.54878 -0.53935 -0.53223 -0.51720 -0.50935 -0.50109 -0.48793 -0.46384 -0.44241 -0.41692 -0.41228 -0.41053 -0.40848 -0.39548 -0.39253 -0.38636 -0.38412 -0.38254 -0.37718 -0.36638 -0.36030 -0.35606 -0.35072 -0.34125 -0.33657 -0.33403 -0.33358 -0.32677 -0.31796 -0.31342 -0.31184 -0.30676 -0.29908 -0.29599 -0.28604 -0.28023 -0.28009 -0.27663 -0.27604 -0.26695 -0.26325 -0.23902 -0.23307 -0.23001 -0.22045 -0.20902 -0.15007 -0.03382 -0.03230 0.06806 0.07868 0.08439 0.09112 0.09771 0.09829 0.10526 0.11059 0.11667 0.11745 0.11942 0.12271 0.12382 0.12918 0.13101 0.13633 0.13971 0.14171 0.14434 0.14912 0.15227 0.15701 0.16045 0.16414 0.16623 0.17442 0.17877 0.18206 0.18456 0.18797 0.19374 0.19572 0.19727 0.20377 0.20465 0.21026 0.21539 0.21811 0.22142 0.22530 0.22611 0.23357 0.23841 0.24051 0.24212 0.24572 0.24809 0.25591 0.26026 0.26199 0.26581 0.27159 0.27648 0.28228 0.28809 0.29562 0.30134 0.30445 0.30909 0.31403 0.32033 0.32813 0.33108 0.33914 0.34295 0.34762 0.35132 0.35826 0.36665 0.36838 0.37084 0.37931 0.38727 0.39395 0.39776 0.40252 0.40301 0.41101 0.41660 0.41916 0.42128 0.43197 0.43972 0.44802 0.45168 0.45474 0.46345 0.47364 0.48201 0.48758 0.49180 0.50079 0.50446 0.51963 0.52082 0.52380 0.54386 0.54533 0.54778 0.55627 0.55720 0.57653 0.58928 0.60333 0.61399 0.62070 0.63039 0.64500 0.66585 0.67017 0.68343 0.69885 0.70781 0.72545 0.73359 0.74389 0.76574 0.79831 0.80392 0.82804 0.84429 0.85675 0.86371 0.87739 0.90340 0.91530 0.92070 0.93420 0.94380 0.94492 0.95756 0.97125 0.98190 0.98890 1.01467 1.02747 1.03725 1.04532 1.05024 1.05203 1.07432 1.08579 1.08877 1.09748 1.11269 1.11875 1.12506 1.14382 1.14685 1.15656 1.17011 1.17656 1.17771 1.19694 1.20353 1.20999 1.21728 1.22868 1.23281 1.24546 1.25798 1.27162 1.28627 1.30809 1.34944 1.36933 1.37626 1.39429 1.41416 1.44165 1.49165 1.50795 1.52961 1.56408 1.57796 1.60608 22.36398 22.47844 22.53882 22.56374 22.56984 22.58608 22.60347 22.61801 22.62090 22.63100 22.66772 22.69231 22.69440 22.69635 22.70303 22.70928 22.71837 22.72601 22.74392 22.77822 22.79779 31.54705 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 N 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 H -0.077153 0.415852 -0.168276 -0.265114 -0.079488 -0.086505 -0.576421 -0.533723 -0.485436 -0.464348 -0.478767 -0.487456 0.479918 -0.413867 -0.383705 -0.466015 -0.368531 -0.262566 -0.237211 -0.249709 -0.623095 -0.617911 0.217647 0.195691 0.193664 0.193154 0.214364 0.201785 0.197113 0.201466 0.201380 0.200081 0.216704 0.196821 0.196826 0.197747 0.181649 0.208991 0.223216 0.222053 0.224055 0.228216 0.205706 0.179925 0.221979 0.223356 0.226920 0.216172 0.228966 0.186132 0.218711 0.184266 0.224774 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 N C C C C C C C C C C C C C C C C C C C C C -0.077153 0.415852 0.049371 -0.069423 0.114176 0.106649 -0.160272 -0.135144 -0.083976 -0.050823 -0.084194 -0.096816 0.479918 0.031401 -0.159650 -0.237799 0.017099 -0.040587 -0.013855 -0.022789 0.008176 0.009840 0.00000 -6.85003603e-02 9.63138420e-02 -1.80086527e-01 2.30832702e+02 2.34130384e+01 2.32835185e+02 1.00162649e+01 -4.81863821e+00 1.91010803e+02 -20.2334 -16.4525 -0.0006 -0.0005 -0.0003 7.8260 15.4792 24.1325 28.3954 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.7796 22.9101 27.6122 67.1291 74.2822 100.1257 106.6698 119.8013 173.9554 194.1905 216.7196 219.4379 240.0176 250.5612 264.5849 281.1727 310.9383 338.1159 368.8206 369.4420 387.8429 402.6611 407.5677 415.3926 440.8132 449.9082 465.2329 501.9376 535.0923 589.9704 609.5914 617.8184 638.6699 659.0699 707.0922 733.3563 744.7205 754.1460 780.5575 793.3296 814.9382 823.9365 837.1770 845.3303 850.4749 867.9006 876.5883 913.4346 917.5380 933.2071 941.9436 944.0932 969.9102 972.9355 990.0673 991.1093 993.8627 1016.5626 1021.7949 1030.8998 1031.5252 1038.7941 1051.6714 1060.7108 1069.9761 1071.8625 1081.7727 1090.5787 1095.0232 1100.7402 1106.8008 1111.9936 1124.8649 1133.1750 1146.7388 1160.1133 1170.3770 1183.9321 1192.4494 1195.7147 1212.0073 1230.9034 1242.1290 1242.5392 1262.6839 1274.9134 1278.6006 1287.7001 1293.5731 1301.1241 1302.1438 1310.3305 1312.4463 1315.8307 1325.4494 1339.0441 1341.8971 1344.8727 1354.7972 1356.2474 1361.3734 1363.7180 1373.2749 1390.7538 1416.4608 1439.9144 1440.7669 1455.9882 1458.5286 1459.2657 1460.8685 1461.7837 1468.8585 1471.1339 1473.3026 1475.2660 1480.1930 1481.3929 1486.9391 1490.8089 1586.2584 1610.1092 2819.0034 2837.8380 2854.9010 2944.7352 2952.1910 2957.8953 2959.1832 2960.9838 2963.8564 2970.4559 2989.2093 2990.9566 2993.6107 2997.0899 3001.8219 3002.2686 3014.8941 3015.9169 3021.0510 3023.6880 3027.0735 3030.9378 3034.8184 3059.5796 3074.4736 3086.7569 3102.6311 3121.7150 3134.7617 3155.3055 3172.4180 2.5253 4.1682 3.6138 3.5688 3.5905 3.5509 1.9800 2.4581 3.0598 3.5939 2.4647 1.2848 1.2203 4.0365 3.2314 2.4753 2.3863 2.2287 2.0141 2.3177 2.5639 3.7040 2.9480 2.2413 2.4698 1.8550 2.7127 2.9172 3.0295 3.2922 6.3116 6.1784 3.8399 4.2477 1.6513 2.0337 1.5692 2.4394 3.0447 2.6834 3.3659 2.6014 2.9416 1.5338 1.2666 1.5930 1.5663 2.0869 1.9280 2.0614 2.1388 2.3842 2.1384 1.4199 4.7037 1.4117 2.5095 2.4936 1.9884 1.9312 1.7040 2.5885 2.1239 1.8264 1.6485 2.0460 1.6471 1.3826 1.5357 1.4703 1.3269 1.0294 1.1930 2.4654 1.5306 1.4165 1.0651 1.5041 1.2175 1.4905 1.8184 1.8675 1.3825 1.4135 2.4123 1.5548 1.8412 1.6781 1.4939 1.7391 1.4815 1.5489 1.4221 1.5163 1.3156 1.4475 1.4441 1.4277 1.4582 1.8446 1.5375 1.5660 1.4082 2.5430 1.1425 1.9693 1.1717 1.0863 1.0768 1.0704 1.0684 1.0822 1.1294 1.0821 1.0869 1.0561 1.5928 1.1260 1.0874 1.1883 5.6217 6.1820 1.0696 1.0579 1.0581 1.0607 1.0817 1.0630 1.0637 1.0607 1.0645 1.0650 1.0834 1.0832 1.0653 1.0940 1.0836 1.0836 1.0712 1.1025 1.1012 1.1000 1.0719 1.0996 1.0949 1.1034 1.1009 1.0997 1.0879 1.0860 1.0928 1.0978 1.0949 0.0004 0.0013 0.0016 0.0095 0.0117 0.0210 0.0133 0.0208 0.0546 0.0798 0.0682 0.0365 0.0414 0.1493 0.1333 0.1153 0.1359 0.1501 0.1614 0.1864 0.2272 0.3538 0.2885 0.2279 0.2828 0.2212 0.3459 0.4330 0.5111 0.6751 1.3819 1.3895 0.9228 1.0871 0.4864 0.6444 0.5128 0.8174 1.0930 0.9951 1.3170 1.0405 1.2147 0.6458 0.5398 0.7070 0.7091 1.0259 0.9563 1.0577 1.1181 1.2520 1.1852 0.7919 2.7165 0.8170 1.4604 1.5183 1.2232 1.2092 1.0683 1.6458 1.3840 1.2107 1.1120 1.3849 1.1357 0.9689 1.0849 1.0496 0.9577 0.7500 0.8894 1.8652 1.1859 1.1232 0.8596 1.2422 1.0200 1.2555 1.5738 1.6671 1.2567 1.2858 2.2660 1.4889 1.7734 1.6394 1.4729 1.7346 1.4800 1.5669 1.4433 1.5468 1.3618 1.5292 1.5321 1.5214 1.5769 1.9991 1.6789 1.7159 1.5647 2.8980 1.3506 2.4057 1.4331 1.3568 1.3496 1.3429 1.3434 1.3624 1.4357 1.3798 1.3900 1.3542 2.0561 1.4558 1.4166 1.5561 8.3342 9.4426 5.0079 5.0197 5.0811 5.4194 5.5547 5.4796 5.4877 5.4791 5.5096 5.5366 5.7039 5.7093 5.6248 5.7897 5.7531 5.7548 5.7365 5.9082 5.9213 5.9254 5.7870 5.9515 5.9416 6.0857 6.1308 6.1733 6.1700 6.2355 6.3268 6.4395 6.4922 0.4353 0.0762 0.1607 0.0985 0.3047 0.1022 0.4538 0.2971 0.3763 0.0558 0.0264 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