Gaussian 09 GINC-KIMIK2064 CBGUSER 000027080 EM64L-G09RevD.01 30-Apr-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 300.2261999999998 0 1 AuxInfo=1/0/N:16,17,13,14,10,11,8,9,12,20,21,22,23,5,6,7,15,19,24,18,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:10.3,11.3,12.3,13.3,18.3,19.3,20.3,23.1/rA:58OO1NNCCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s6;s8;s9;s7;s10;s11;s1s12;s13;s14;s1s2;s18;s19;s19;s20;s21;s4s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s20;s21;s22;s23;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3398.inp" -scrdir="/scratch/" chk=000027080.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 000027080 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 16 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 23 15 18 18 5 6 7 24 57 58 8 25 26 9 27 28 12 29 30 10 31 32 11 33 34 13 35 36 14 37 38 15 39 40 16 41 42 17 43 44 45 46 47 48 49 50 51 52 19 20 21 22 53 23 54 24 55 24 56 1.421 1.362 1.2212 1.4581 1.4639 1.4639 1.4103 1.0113 1.0113 1.5278 1.0983 1.096 1.5278 1.0983 1.0955 1.5253 1.0949 1.0985 1.5303 1.0977 1.0951 1.5302 1.0978 1.0945 1.5285 1.0968 1.0969 1.5286 1.0967 1.0968 1.5227 1.0973 1.0945 1.5204 1.0962 1.0962 1.5204 1.0964 1.0964 1.0958 1.0965 1.0947 1.0947 1.0945 1.0947 1.0946 1.0945 1.4848 1.3949 1.3947 1.3949 1.0867 1.3949 1.0863 1.3949 1.087 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 5 5 6 24 24 57 3 3 3 8 8 25 3 3 3 9 9 27 3 3 3 12 12 29 5 5 5 10 10 31 6 6 6 11 11 33 8 8 8 13 13 35 9 9 9 14 14 37 7 7 7 15 15 39 10 10 10 16 16 41 11 11 11 17 17 43 1 1 1 12 12 45 13 13 13 47 47 48 14 14 14 50 50 51 1 1 2 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 4 4 22 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 6 7 7 57 58 58 8 25 26 25 26 26 9 27 28 27 28 28 12 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 17 43 44 43 44 44 12 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 2 19 19 20 21 21 22 53 53 23 54 54 24 55 55 24 56 56 22 23 23 116.0789 110.6164 110.6129 110.2923 120.0364 120.0335 119.929 110.3204 111.3719 111.5015 110.7652 106.7712 105.94 110.318 111.15 111.5036 110.7 106.9343 106.0836 110.3207 112.6555 111.0458 107.6626 109.8021 105.1755 111.1898 109.6215 111.4133 109.2439 108.3964 106.8565 111.1848 109.6399 111.6868 109.2836 108.1146 106.8048 111.3424 109.5487 109.6319 109.6207 109.452 107.1507 111.3435 109.5542 109.6358 109.6074 109.444 107.1619 111.5212 107.775 112.0402 108.9917 109.6662 106.6687 111.4878 109.8865 109.8625 109.1932 109.0842 107.2246 111.4952 109.8647 109.886 109.0994 109.2096 107.1823 108.8622 110.2668 108.9507 111.6528 108.8056 108.2527 110.9982 111.0061 110.2611 108.3102 108.0807 108.0782 110.9837 111.0103 110.2469 108.3243 108.0869 108.0835 125.9432 110.7872 123.2696 119.9989 119.9973 120.0038 119.9999 121.1329 118.8672 120.0023 122.449 117.5487 119.9931 119.315 120.6919 119.996 119.33 120.674 120.0054 119.9897 120.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 15 15 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 57 57 58 58 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 7 7 7 39 39 39 40 40 40 10 10 10 41 41 41 42 42 42 11 11 11 43 43 43 44 44 44 1 1 2 2 18 18 21 21 18 18 20 20 19 19 53 53 19 19 54 54 20 20 55 55 21 21 56 56 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 15 15 15 18 18 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 24 24 24 24 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 45 46 2 19 8 25 26 8 25 26 9 27 28 9 27 28 12 29 30 12 29 30 22 23 22 23 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 15 39 40 15 39 40 15 39 40 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 16 41 42 16 41 42 16 41 42 17 43 44 17 43 44 17 43 44 1 45 46 1 45 46 1 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 20 21 20 21 22 53 22 53 23 54 23 54 24 55 24 55 24 56 24 56 4 23 4 23 4 22 4 22 -179.9945 57.199 -61.4735 0.0024 -179.9357 -80.0028 43.4261 161.5338 157.4913 -79.0798 39.0278 159.9949 -76.8164 41.3279 -77.3122 45.8765 164.0208 -79.9994 159.6578 41.9769 157.3057 36.9629 -80.718 -179.844 0.2259 -0.2254 179.8445 -179.1254 -58.2289 59.8369 57.094 177.9905 -63.9437 -57.8056 63.0909 -178.8432 -179.1282 -58.1728 60.0092 57.4214 178.3767 -63.4413 -57.7062 63.2491 -178.5688 -59.0988 -178.6878 64.2633 64.1992 -55.3898 -172.4387 178.1935 58.6045 -58.4444 -178.5517 60.0282 -57.2877 60.3301 -61.09 -178.4059 -55.7599 -177.1799 65.5041 -178.56 60.0323 -57.3027 60.2756 -61.1321 -178.4671 -55.6195 -177.0272 65.6378 -178.6432 60.1509 -57.591 -57.2651 -178.471 63.7871 59.9878 -61.2181 -178.96 -178.6406 -57.563 60.1283 -57.2639 63.8138 -178.495 59.9902 -178.9321 -61.2409 -60.6484 61.3212 -179.2605 58.2179 -179.8125 -60.3941 174.6503 -63.3801 56.0382 -60.204 60.3166 -179.9428 61.4049 -178.0744 -58.3338 178.2908 -61.1886 58.5521 -60.2089 60.3227 -179.9366 178.2682 -61.2002 58.5404 61.4152 -178.0532 -58.3125 179.9412 -0.0822 0.0012 179.9777 179.9772 -0.0263 0.0007 179.9972 -179.9813 0.0954 -0.0047 -179.9281 0.0075 -179.9944 -179.9891 0.009 0.0007 -179.9741 179.9277 -0.047 -179.9417 -0.0116 0.0603 179.9903 179.9376 0.0075 -0.088 179.9819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 319 348 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 58 58 58 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= 22578 NPrTT= 112234 LenC2= 18382 LenP2D= 54678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.51D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00195 0.00306 0.00375 0.00386 0.00390 0.00394 0.00451 0.00483 0.00496 0.00501 0.00675 0.00817 0.00908 0.00986 0.01555 0.01555 0.01770 0.01968 0.01973 0.02154 0.02156 0.02156 0.02157 0.02158 0.02159 0.02171 0.02232 0.03482 0.03501 0.03517 0.03537 0.03542 0.03547 0.03677 0.04194 0.04343 0.04737 0.04802 0.04824 0.04843 0.04858 0.04871 0.04883 0.04986 0.05344 0.05516 0.05546 0.05547 0.05549 0.05604 0.05612 0.05650 0.05697 0.06029 0.08326 0.08366 0.08385 0.08439 0.08445 0.08449 0.08503 0.09418 0.09511 0.09599 0.11254 0.11972 0.12189 0.12238 0.12262 0.12277 0.12282 0.12288 0.12885 0.13023 0.13090 0.13509 0.15100 0.15997 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16013 0.16047 0.16094 0.18504 0.19386 0.21736 0.21840 0.21898 0.21903 0.21922 0.21966 0.22002 0.22051 0.22416 0.22448 0.22827 0.23028 0.23629 0.24077 0.24738 0.25003 0.25064 0.26161 0.27267 0.29394 0.29536 0.29553 0.29706 0.29763 0.29846 0.30046 0.30328 0.30487 0.31246 0.32408 0.33789 0.33850 0.33920 0.33942 0.33962 0.34024 0.34029 0.34030 0.34040 0.34051 0.34075 0.34093 0.34101 0.34105 0.34120 0.34162 0.34203 0.34235 0.34263 0.34274 0.34277 0.34285 0.34295 0.34295 0.34297 0.34419 0.34831 0.35085 0.35118 0.35175 0.35198 0.35259 0.36040 0.36638 0.37861 0.40442 0.42241 0.43034 0.43753 0.45562 0.45753 0.45796 0.46493 0.46524 0.49660 0.51616 0.89474 RFO step: Lambda=-7.94036634D-09. 1 2 0.00107623 0.00000076 0.00000058 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 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 2.82194 2.65198 2.38071 2.80734 2.80979 2.80700 2.62883 1.91997 1.92001 2.91732 2.11863 2.09298 2.91712 2.11861 2.09096 2.92310 2.08625 2.11217 2.92036 2.09306 2.09530 2.91977 2.09350 2.09474 2.92122 2.09913 2.09877 2.92159 2.09918 2.09948 2.88741 2.09319 2.09419 2.91770 2.09631 2.09573 2.91755 2.09537 2.09601 2.08612 2.08849 2.09106 2.09107 2.08936 2.09155 2.09142 2.08950 2.79948 2.68641 2.68648 2.64901 2.06978 2.65178 2.06697 2.69978 2.07260 2.69944 2.07292 2.02256 1.98265 1.97104 1.97857 2.11055 2.10939 2.06323 1.97905 1.94470 1.88436 1.90902 1.88855 1.85285 1.97013 1.94428 1.88662 1.90942 1.89431 1.85467 1.96173 1.89703 1.94700 1.88375 1.90743 1.86317 1.96550 1.89193 1.91868 1.92325 1.90554 1.85574 1.96954 1.89239 1.91891 1.92297 1.90368 1.85276 1.97492 1.91088 1.91169 1.90354 1.90564 1.85321 1.96916 1.91484 1.91093 1.90656 1.90497 1.85380 1.96177 1.91176 1.91855 1.91632 1.88282 1.87023 1.97254 1.90510 1.90471 1.91177 1.91237 1.85353 1.97252 1.90449 1.90360 1.91317 1.91458 1.85151 1.86428 1.89851 1.89046 1.93524 1.96590 1.90746 1.93747 1.93744 1.94594 1.87792 1.88138 1.88089 1.93738 1.93759 1.94575 1.87746 1.88157 1.88129 2.13536 1.95814 2.18968 2.06918 2.14234 2.07167 2.11185 2.06390 2.10743 2.10856 2.07595 2.09866 2.09990 2.09599 2.08729 2.10205 2.09510 2.08604 2.10513 2.10572 2.07234 3.04656 0.95675 -1.11478 0.01647 -3.12569 -1.35346 0.80939 2.83751 2.64513 -1.47520 0.55291 2.66158 -1.46529 0.56615 -1.34073 0.81558 2.84701 -1.46161 2.73758 0.68788 2.53493 0.45093 -1.59876 3.13900 -0.00191 0.00234 -3.13857 3.12029 -1.03034 0.99134 0.93811 3.07067 -1.19085 -1.07306 1.05950 3.08117 3.08818 -1.05983 0.95866 0.91271 3.04788 -1.21681 -1.10399 1.03118 3.04967 -1.11211 3.03581 0.98528 0.97962 -1.15565 3.07701 2.99956 0.86430 -1.18623 3.11748 0.99027 -1.03520 1.00270 -1.12451 3.13320 -1.02933 3.12664 1.10117 -3.13297 1.02020 -1.00780 1.03229 -1.09773 -3.12572 -0.99490 -3.12492 1.13027 3.14043 1.00844 -1.01028 -1.01143 3.13976 1.12105 1.00655 -1.12544 3.13903 3.13024 -1.01962 0.99575 -1.01828 1.11505 3.13042 1.00171 3.13503 -1.13278 -1.15656 0.90941 3.05322 0.97613 3.04209 -1.09728 3.00868 -1.20854 0.93528 -1.04131 1.04660 -3.13927 1.08694 -3.10833 -1.01102 3.11369 -1.08158 1.01574 -1.04423 1.04315 3.14094 3.11049 -1.08531 1.01248 1.08411 -3.11170 -1.01391 3.12397 -0.01853 -0.01822 3.12248 -3.14106 0.00079 0.00140 -3.13994 -3.14123 -0.00493 -0.00054 3.13576 -0.00128 3.14133 3.14005 -0.00053 -0.00043 3.13937 -3.13667 0.00314 -3.14065 0.00028 -0.00006 3.14087 3.14149 0.00057 0.00168 -3.13925 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00001 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 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00089 0.00089 0.00087 0.00086 0.00087 0.00085 -0.00018 -0.00018 -0.00020 -0.00022 -0.00021 -0.00023 -0.00022 -0.00022 -0.00024 0.00040 0.00042 0.00040 0.00039 0.00041 0.00039 0.00041 0.00043 0.00041 0.00007 0.00006 0.00007 0.00007 0.00007 0.00008 0.00008 0.00008 0.00008 0.00001 0.00004 0.00014 -0.00004 0.00000 0.00009 -0.00008 -0.00005 0.00005 0.00004 0.00004 0.00004 0.00001 0.00001 0.00001 0.00004 0.00003 0.00003 -0.00009 -0.00007 -0.00008 -0.00009 -0.00007 -0.00008 -0.00010 -0.00008 -0.00009 -0.00024 -0.00028 -0.00027 -0.00030 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00007 -0.00001 0.00004 -0.00003 -0.00004 -0.00002 -0.00003 -0.00001 -0.00001 -0.00006 -0.00006 0.00003 0.00001 0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00001 2.82199 2.65198 2.38065 2.80732 2.80982 2.80702 2.62885 1.91997 1.92001 2.91733 2.11866 2.09298 2.91712 2.11860 2.09095 2.92312 2.08624 2.11219 2.92037 2.09306 2.09529 2.91976 2.09350 2.09474 2.92123 2.09913 2.09877 2.92159 2.09919 2.09948 2.88744 2.09319 2.09418 2.91771 2.09631 2.09573 2.91756 2.09538 2.09601 2.08610 2.08850 2.09107 2.09107 2.08936 2.09154 2.09143 2.08950 2.79956 2.68639 2.68647 2.64904 2.06977 2.65180 2.06696 2.69977 2.07260 2.69943 2.07292 2.02259 1.98266 1.97097 1.97847 2.11054 2.10937 2.06327 1.97911 1.94474 1.88432 1.90900 1.88850 1.85285 1.97008 1.94426 1.88663 1.90943 1.89436 1.85468 1.96180 1.89702 1.94695 1.88374 1.90741 1.86319 1.96546 1.89194 1.91871 1.92325 1.90552 1.85577 1.96956 1.89241 1.91886 1.92296 1.90371 1.85276 1.97492 1.91087 1.91168 1.90353 1.90563 1.85323 1.96913 1.91485 1.91093 1.90657 1.90497 1.85380 1.96184 1.91170 1.91858 1.91629 1.88282 1.87021 1.97253 1.90509 1.90472 1.91177 1.91237 1.85355 1.97253 1.90449 1.90359 1.91316 1.91457 1.85153 1.86426 1.89851 1.89038 1.93530 1.96587 1.90752 1.93747 1.93743 1.94594 1.87792 1.88138 1.88090 1.93739 1.93759 1.94573 1.87748 1.88157 1.88130 2.13540 1.95810 2.18968 2.06916 2.14235 2.07167 2.11185 2.06394 2.10739 2.10856 2.07597 2.09864 2.09990 2.09597 2.08732 2.10205 2.09507 2.08606 2.10513 2.10572 2.07234 3.04539 0.95552 -1.11603 0.01651 -3.12568 -1.35292 0.80998 2.83809 2.64587 -1.47441 0.55370 2.66153 -1.46538 0.56606 -1.34097 0.81530 2.84674 -1.46143 2.73772 0.68805 2.53526 0.45123 -1.59845 3.13897 -0.00192 0.00234 -3.13855 3.12092 -1.02974 0.99199 0.93866 3.07118 -1.19027 -1.07248 1.06005 3.08178 3.08799 -1.06001 0.95846 0.91258 3.04776 -1.21695 -1.10417 1.03102 3.04949 -1.11190 3.03606 0.98557 0.97985 -1.15537 3.07732 2.99981 0.86458 -1.18591 3.11834 0.99114 -1.03436 1.00359 -1.12362 3.13407 -1.02848 3.12750 1.10201 -3.13315 1.02002 -1.00800 1.03208 -1.09794 -3.12595 -0.99512 -3.12514 1.13004 3.14083 1.00886 -1.00988 -1.01104 3.14017 1.12144 1.00696 -1.12501 3.13944 3.13031 -1.01956 0.99582 -1.01821 1.11512 3.13049 1.00179 3.13511 -1.13270 -1.15654 0.90945 3.05336 0.97609 3.04209 -1.09719 3.00860 -1.20858 0.93532 -1.04127 1.04664 -3.13923 1.08695 -3.10832 -1.01101 3.11373 -1.08155 1.01577 -1.04432 1.04308 3.14086 3.11040 -1.08538 1.01240 1.08401 -3.11177 -1.01399 3.12372 -0.01880 -0.01848 3.12218 -3.14106 0.00078 0.00143 -3.13991 -3.14121 -0.00486 -0.00055 3.13580 -0.00130 3.14129 3.14004 -0.00056 -0.00044 3.13936 -3.13673 0.00308 -3.14062 0.00028 -0.00002 3.14088 3.14148 0.00058 0.00167 -3.13923 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.005257 0.001076 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.604960e-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 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 23 15 18 18 5 6 7 24 57 58 8 25 26 9 27 28 12 29 30 10 31 32 11 33 34 13 35 36 14 37 38 15 39 40 16 41 42 17 43 44 45 46 47 48 49 50 51 52 19 20 21 22 53 23 54 24 55 24 56 1.4933 1.4034 1.2598 1.4856 1.4869 1.4854 1.3911 1.016 1.016 1.5438 1.1211 1.1076 1.5437 1.1211 1.1065 1.5468 1.104 1.1177 1.5454 1.1076 1.1088 1.5451 1.1078 1.1085 1.5458 1.1108 1.1106 1.546 1.1108 1.111 1.5279 1.1077 1.1082 1.544 1.1093 1.109 1.5439 1.1088 1.1092 1.1039 1.1052 1.1065 1.1065 1.1056 1.1068 1.1067 1.1057 1.4814 1.4216 1.4216 1.4018 1.0953 1.4033 1.0938 1.4287 1.0968 1.4285 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 5 5 6 24 24 57 3 3 3 8 8 25 3 3 3 9 9 27 3 3 3 12 12 29 5 5 5 10 10 31 6 6 6 11 11 33 8 8 8 13 13 35 9 9 9 14 14 37 7 7 7 15 15 39 10 10 10 16 16 41 11 11 11 17 17 43 1 1 1 12 12 45 13 13 13 47 47 48 14 14 14 50 50 51 1 1 2 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 4 4 22 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 6 7 7 57 58 58 8 25 26 25 26 26 9 27 28 27 28 28 12 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 17 43 44 43 44 44 12 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 2 19 19 20 21 21 22 53 53 23 54 54 24 55 55 24 56 56 22 23 23 115.8839 113.5977 112.9324 113.3636 120.9258 120.8593 118.2143 113.391 111.4231 107.9659 109.3787 108.2057 106.1605 112.8803 111.3993 108.0955 109.4016 108.5362 106.2648 112.3987 108.6917 111.555 107.9309 109.2876 106.752 112.6146 108.3998 109.9321 110.1944 109.1795 106.3261 112.8461 108.4259 109.9455 110.1778 109.0731 106.1552 113.1543 109.4852 109.5315 109.0646 109.1849 106.1812 112.8244 109.712 109.4881 109.2381 109.1466 106.2147 112.4011 109.5358 109.9246 109.7972 107.8774 107.1563 113.0183 109.1543 109.1318 109.5366 109.5707 106.1994 113.0171 109.1195 109.068 109.6164 109.6976 106.084 106.8152 108.7767 108.3152 110.8809 112.6379 109.2896 111.0088 111.0071 111.4942 107.5968 107.7952 107.7673 111.0039 111.0156 111.4833 107.5708 107.8063 107.79 122.3473 112.1933 125.4594 118.5551 122.7471 118.6978 121.0003 118.253 120.7467 120.8117 118.943 120.2446 120.3155 120.0914 119.593 120.4384 120.0402 119.5213 120.615 120.6486 118.7363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 15 15 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 57 57 58 58 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 7 7 7 39 39 39 40 40 40 10 10 10 41 41 41 42 42 42 11 11 11 43 43 43 44 44 44 1 1 2 2 18 18 21 21 18 18 20 20 19 19 53 53 19 19 54 54 20 20 55 55 21 21 56 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 15 15 15 18 18 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 24 24 24 24 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 45 46 2 19 8 25 26 8 25 26 9 27 28 9 27 28 12 29 30 12 29 30 22 23 22 23 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 15 39 40 15 39 40 15 39 40 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 16 41 42 16 41 42 16 41 42 17 43 44 17 43 44 17 43 44 1 45 46 1 45 46 1 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 20 21 20 21 22 53 22 53 23 54 23 54 24 55 24 55 24 56 24 56 4 23 4 23 4 22 4 174.5548 54.8178 -63.8719 0.9434 -179.0891 -77.5476 46.3749 162.5771 151.5547 -84.5228 31.6794 152.4976 -83.9548 32.4378 -76.8184 46.7293 163.1218 -83.7442 156.8515 39.4127 145.241 25.8366 -91.6022 179.8514 -0.1096 0.1342 -179.8268 178.7797 -59.034 56.7994 53.7498 175.9362 -68.2305 -61.4817 60.7046 176.538 176.9398 -60.724 54.927 52.2946 174.6308 -69.7182 -63.2538 59.0824 174.7335 -63.7191 173.9391 56.4524 56.128 -66.2137 176.2995 171.8623 49.5205 -67.9662 178.6186 56.7381 -59.3128 57.4505 -64.4299 179.5192 -58.9765 179.143 63.0921 -179.5059 58.453 -57.7426 59.146 -62.8952 -179.0907 -57.0034 -179.0445 64.7599 179.9335 57.7792 -57.8847 -57.9506 179.8951 64.2312 57.6713 -64.483 179.8531 179.3496 -58.4198 57.0521 -58.3429 63.8877 179.3597 57.3937 179.6243 -64.9038 -66.2658 52.1053 174.9367 55.928 174.2991 -62.8695 172.3848 -69.244 53.5874 -59.6629 59.9657 -179.8668 62.2771 -178.0944 -57.9269 178.4015 -61.97 58.1975 -59.8299 59.7682 179.9628 178.2181 -62.1838 58.0108 62.1148 -178.2872 -58.0925 178.9901 -1.0615 -1.0437 178.9047 -179.9692 0.0455 0.0802 -179.905 -179.9793 -0.2824 -0.031 179.6659 -0.0731 179.9848 179.9118 -0.0303 -0.0249 179.8729 -179.7178 0.1799 -179.9457 0.016 -0.0033 179.9584 179.9944 0.0326 0.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:16,17,13,14,10,11,8,9,12,20,21,22,23,5,6,7,15,19,24,18,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:10.3,11.3,12.3,13.3,18.3,19.3,20.3,23.1/rA:58OO1NNCCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s6;s8;s9;s7;s10;s11;s1s12;s13;s14;s1s2;s18;s19;s19;s20;s21;s4s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s20;s21;s22;s23;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3271712 0.0965255 0.0835499 -9.95129 -9.92936 -9.90268 -9.90142 -9.90006 -9.89975 -9.89913 -9.89794 -9.89686 -9.89650 -9.88686 -9.87796 -9.87673 -9.87363 -9.87345 -9.87309 -9.86966 -9.86862 -9.86716 -1.01407 -0.93278 -0.84429 -0.84386 -0.77375 -0.72451 -0.72141 -0.71112 -0.68154 -0.67994 -0.67694 -0.65773 -0.62450 -0.60556 -0.58124 -0.56205 -0.55846 -0.53593 -0.52987 -0.51186 -0.50996 -0.50637 -0.48693 -0.48440 -0.47533 -0.45497 -0.43623 -0.42807 -0.42387 -0.41496 -0.40898 -0.40012 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 2.1419 2.3860 -2.7749 4.2404 -112.5974 -153.8479 -146.1598 10.0141 0.3412 3.4695 24.9376 -16.3128 -8.6248 10.0141 0.3412 3.4695 371.1999 -50.3989 -5.8911 -2.0337 40.5993 9.3968 47.1444 -1.4596 -17.5070 -15.0725 -11682.9965 -3567.5583 -1173.7232 264.7118 180.3032 -76.6625 25.1532 38.9764 -11.8338 -2834.5080 -2289.3498 -790.5002 -92.7344 -7.0259 -14.8823 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:16,17,13,14,10,11,8,9,12,20,21,22,23,5,6,7,15,19,24,18,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:10.3,11.3,12.3,13.3,18.3,19.3,20.3,23.1/rA:58OO1NNCCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s6;s8;s9;s7;s10;s11;s1s12;s13;s14;s1s2;s18;s19;s19;s20;s21;s4s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s20;s21;s22;s23;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3486400 0.0870111 0.0771672 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 291 291 292 292 292 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 22578 NPrTT= 112234 LenC2= 18051 LenP2D= 53531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.02D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 290 290 290 290 290 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1040.46705383740 -1040.58660983985 -0.119556002448 -1040.92356584737 -0.336956007519 -1039.52365186155 1.399913985821 -1040.90282444601 -1.379172584465 -1041.06749925354 -0.164674807525 -1041.06762007183 -0.000120818292 -1041.06812174407 -0.000501672238 -1041.06816278433 -0.000041040264 -1041.06844350647 -0.000280722142 -1041.06844699107 -0.000003484602 -1041.06844528846 0.000001702614 -1041.06844817919 -0.000002890733 -1041.06844831685 -0.000000137656 -1041.06844832014 -0.000000003289 -1041.06844832034 -0.000000000202 -1041.06844832042 -0.000000000076 -1041.06844832 17 1.037210658900e+03 -6.596842578221e+03 2.432183083400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306954 IEndB= 306954 NGot= 402653184 MDV= 402458043 LenX= 402458043 LenY= 402362738 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. 8.42694035e-01 9.38744186e-01 -1.09173703e+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 8 8 7 7 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 1 1 1 0.007089333 0.010848740 -0.017817423 -0.023372029 -0.028155559 0.042761935 0.002897202 0.002720587 -0.004944089 -0.014063632 -0.006762498 0.002338456 -0.007159551 -0.005490241 0.015427774 0.011759654 0.001075094 0.013360167 0.002238884 -0.009668029 -0.002235876 -0.009293960 -0.002348634 -0.004987561 -0.001377508 0.010755296 -0.001396919 0.004945754 0.003109173 0.007332694 0.004902821 -0.007245045 0.002529570 0.009900209 0.000927793 -0.003251810 -0.003031096 -0.002125772 -0.004420468 -0.003235133 0.004443628 -0.000957311 -0.030525499 -0.020277306 -0.002371719 -0.004864187 0.000553170 0.004803862 0.005600714 0.002816769 0.002275721 0.043133055 0.026789925 -0.017823551 -0.024026656 -0.009348446 -0.002367204 0.010809546 0.000007300 0.010623870 0.009427389 0.010969389 -0.015676313 -0.003449472 -0.008743245 0.017607348 -0.011819429 0.001202632 -0.014108764 0.038417929 0.018628032 -0.006304810 -0.006604891 0.008838750 -0.008687621 0.002756510 -0.006707740 -0.002906663 0.000767490 0.006427592 -0.012721851 -0.007032275 -0.000602698 0.003650880 0.003997610 0.004552451 0.005232273 -0.006471598 0.001031534 -0.012190665 0.004563081 -0.003409573 0.002488953 0.003010381 0.007142653 0.002360744 -0.001794999 -0.004069649 0.004260150 0.004516315 -0.005557355 -0.003789015 -0.002291352 -0.007349223 -0.002980844 -0.003978362 0.004360575 -0.005939969 -0.005587232 0.004971532 0.004044871 -0.000528497 0.004466058 -0.007401811 0.003457182 -0.005161709 -0.005021037 -0.006286940 -0.002738466 0.002602971 0.002912550 0.006935263 0.002750927 0.004793247 -0.003662372 0.005344101 0.000297096 -0.005045888 0.005888620 0.004775923 -0.005542523 -0.003524270 -0.003096159 0.003567399 0.002735787 0.000559954 -0.007703533 0.004118155 -0.003991084 0.003776562 -0.005042111 -0.002140766 -0.006600421 -0.002459693 -0.006189205 0.000248337 0.005492896 -0.000280057 0.004333783 -0.006317423 -0.004712411 0.004426074 0.003766948 0.006643569 0.004060889 0.002893138 -0.005152921 -0.003464663 0.003099566 -0.006311589 -0.003136267 0.000131877 0.005209119 0.000582891 0.003821352 0.002737043 0.003219548 -0.005103503 0.002725332 0.002090614 -0.002332842 0.003823599 0.001036816 0.001337527 0.043133055 0.009556351 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1041.09185885755 -1041.09189918228 -0.000040324728 -1041.09189926461 -0.000000082327 -1041.09189928079 -0.000000016187 -1041.09189937116 -0.000000090370 -1041.09189937689 -0.000000005731 -1041.09189937703 -0.000000000133 -1041.09189937708 -0.000000000053 -1041.09189937708 0.000000000004 -1041.09189938 9 1.035596616992e+03 -6.505464721819e+03 2.387610652361e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306954 IEndB= 306954 NGot= 402653184 MDV= 402458043 LenX= 402458043 LenY= 402362738 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.783391 -18.734885 -14.020596 -13.975395 -10.005964 -9.961467 -9.932838 -9.908486 -9.908372 -9.907781 -9.906417 -9.905941 -9.905248 -9.904964 -9.904329 -9.890687 -9.884484 -9.883405 -9.879997 -9.878281 -9.877922 -9.876104 -9.873522 -9.871968 -0.981716 -0.904326 -0.852188 -0.824337 -0.767507 -0.716206 -0.711574 -0.701695 -0.677912 -0.676668 -0.669725 -0.651854 -0.615501 -0.601693 -0.578671 -0.562542 -0.557753 -0.532021 -0.528923 -0.508307 -0.502920 -0.502043 -0.484008 -0.480794 -0.479080 -0.453345 -0.423692 -0.419039 -0.418167 -0.406794 -0.400118 -0.395606 -0.392398 -0.381212 -0.376650 -0.373486 -0.371908 -0.369835 -0.361482 -0.356045 -0.353286 -0.348651 -0.343353 -0.340919 -0.336647 -0.324482 -0.322690 -0.319354 -0.308553 -0.302500 -0.301717 -0.298738 -0.292916 -0.285815 -0.280418 -0.278141 -0.277102 -0.274097 -0.271242 -0.270029 -0.266627 -0.262446 -0.259845 -0.235493 -0.226433 -0.207006 -0.182181 -0.150150 -0.060967 -0.036359 0.025748 0.049394 0.064968 0.084080 0.088511 0.092517 0.096432 0.097379 0.098823 0.101429 0.103539 0.107251 0.115922 0.119931 0.121879 0.125571 0.128470 0.134874 0.148069 0.149176 0.154362 0.155983 0.158531 0.159618 0.161105 0.163016 0.166895 0.169594 0.172722 0.179107 0.180838 0.183497 0.184483 0.186735 0.188741 0.194404 0.197203 0.199166 0.201875 0.203334 0.212383 0.217592 0.217642 0.223442 0.226990 0.228211 0.232730 0.237559 0.238337 0.240508 0.249191 0.253827 0.256986 0.260884 0.265824 0.274060 0.279708 0.280586 0.282787 0.284991 0.290990 0.296148 0.304279 0.307019 0.310739 0.314087 0.319453 0.322888 0.328209 0.332181 0.337066 0.338689 0.345839 0.351374 0.353251 0.355910 0.357434 0.362594 0.371362 0.375044 0.378162 0.385097 0.389280 0.392442 0.400401 0.405872 0.408162 0.414608 0.419906 0.425319 0.431057 0.435207 0.439534 0.441726 0.446696 0.454576 0.465904 0.470757 0.475298 0.482161 0.487310 0.495327 0.499149 0.502514 0.505789 0.517529 0.523313 0.532245 0.540126 0.547212 0.564142 0.577805 0.591221 0.593903 0.629380 0.636732 0.639231 0.640545 0.661408 0.666684 0.689813 0.715639 0.722159 0.742727 0.756974 0.785289 0.809667 0.831773 0.855475 0.859131 0.868261 0.872404 0.890051 0.897036 0.903270 0.917356 0.924573 0.925422 0.931720 0.939100 0.949875 0.966625 0.978727 0.983523 0.992605 0.996858 1.000051 1.006291 1.011126 1.019155 1.029804 1.031780 1.055077 1.059014 1.080621 1.083542 1.087351 1.091682 1.096358 1.103801 1.114714 1.134379 1.144194 1.145902 1.152443 1.161372 1.163909 1.176073 1.190691 1.194620 1.204483 1.213579 1.215846 1.222039 1.242734 1.252200 1.265994 1.294842 1.338038 1.352302 1.372557 1.393774 1.415776 1.416936 1.473655 1.477532 1.527676 1.616710 1.703385 1.813793 22.279487 22.491193 22.494171 22.515431 22.519944 22.574941 22.579968 22.586374 22.599897 22.615137 22.636356 22.646403 22.666845 22.672272 22.678228 22.680357 22.693235 22.707067 22.720085 22.782036 31.480810 31.574507 41.544109 41.587512 29.115678 29.117252 22.046898 22.049210 15.956420 15.957990 15.958896 15.958363 15.958319 15.954566 15.953460 15.954806 15.958304 15.954953 15.954961 15.956715 15.958980 15.958433 15.957429 15.958572 15.958668 15.957737 15.957120 15.957752 2.475656 2.799056 1.859333 1.709539 1.571025 1.343668 1.382040 1.470064 1.608082 1.662218 1.388028 1.461610 1.576950 1.436157 1.609492 1.478510 1.475162 1.487244 1.437198 1.242651 1.319024 1.358740 1.271621 1.421251 1.458046 1.576207 0.988374 1.004894 1.110445 1.017069 1.113964 1.607132 1.300822 1.122539 1.350338 1.281182 1.307881 1.428733 1.100119 1.114511 1.243926 1.131380 1.244018 1.372227 1.345128 1.301286 1.240136 1.274541 1.203723 1.231602 1.343883 1.221026 1.316503 1.197844 1.324927 1.699555 1.247099 1.218420 1.335927 1.221783 1.206388 1.190203 1.393031 2.049315 1.327395 2.450025 1.562997 1.705963 1.900076 1.374109 1.959152 1.281032 1.884380 1.016299 1.023723 1.129772 1.166097 1.084946 1.058564 1.310316 1.101785 1.345781 1.435366 1.105835 1.577199 1.265125 1.188750 1.201195 1.066478 1.166425 1.258134 1.159861 1.276435 1.218948 1.053199 1.189858 1.330820 1.288558 1.269490 1.372796 1.352536 0.865062 1.217615 0.997459 1.305050 1.211580 1.936459 1.254880 1.234364 1.406577 1.496305 1.363760 1.210558 1.302306 1.243260 1.353976 1.429366 1.345118 1.505937 1.352944 1.684852 1.469710 1.533186 1.396659 1.547635 1.437688 1.527567 1.274402 1.266273 1.413405 1.372958 1.612210 1.460130 1.198590 1.201591 1.406455 1.249832 1.325123 1.511366 1.449311 1.441597 1.682284 1.484191 1.697802 1.734522 1.677244 2.038085 1.905267 1.799030 1.621219 1.591764 1.833490 1.632395 1.883229 2.078287 1.900394 2.063041 2.076382 2.122605 1.833096 2.424579 2.201949 2.245269 2.408990 2.074789 1.973937 2.100004 2.093521 2.231107 2.088353 2.000730 1.907131 2.205094 2.248555 2.306280 2.464217 1.836540 1.968761 1.944366 2.501497 1.693345 1.977365 2.013153 1.786567 3.155941 2.421679 2.090907 1.948061 2.287968 2.144348 1.793629 2.307103 2.457001 2.408575 2.382457 2.635554 2.548845 2.496706 2.886622 3.016378 2.815183 2.816561 2.805143 2.729158 2.932710 2.933056 2.835571 3.013854 2.920007 2.950016 2.899050 2.912157 2.822465 3.072248 2.953295 2.956098 2.997202 2.924229 2.701680 2.788116 2.867902 2.743813 2.975752 2.992819 2.721599 2.657234 2.571606 2.590683 2.697786 2.639303 2.732128 2.601509 2.671420 2.638164 2.647411 2.710483 2.641262 2.742770 2.579843 2.609707 2.651174 2.723645 2.690432 2.672554 2.708397 2.669858 2.812552 2.904577 2.832384 2.858276 2.842635 2.878738 3.279905 2.983035 3.248736 3.072182 2.892397 3.681722 5.043986 5.402982 57.410487 57.410353 57.410004 57.410485 57.416043 57.405665 57.404147 57.399449 57.410363 57.403577 57.397842 57.396959 57.383875 57.380247 57.382848 57.385064 57.377737 57.379819 57.395772 57.381515 80.071066 80.071620 105.848647 105.839237 1.035596616992D+03 PT10020.800S 2017-04-30T08:19:38.000+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 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13225 0.85937 0.94159 0.88540 1.05239 1.24574 1.17394 0.20269 0.43436 0.34263 1.13245 0.85923 0.97076 0.84151 1.26504 1.05230 1.09110 0.41708 0.34296 0.26975 1.15939 0.83077 0.83181 0.78380 0.93271 0.95774 1.13684 0.05972 0.09163 0.30032 1.15904 0.83141 0.81093 0.75816 0.98441 1.15466 1.01279 0.25035 0.47873 0.25650 1.17429 0.81410 0.73310 0.62093 0.80689 0.94427 0.90658 0.03362 0.19580 0.15050 1.17429 0.81410 0.73270 0.62282 0.91389 0.80607 0.93513 0.13131 0.05818 0.19071 1.17427 0.81413 0.73185 0.62289 0.92472 0.87721 0.85842 0.16613 0.08038 0.12554 1.17426 0.81415 0.72721 0.59696 0.87336 0.92422 0.87939 0.07139 0.22059 0.11394 1.17425 0.81412 0.72620 0.60630 0.88399 0.87845 0.91742 0.09312 0.08952 0.20740 1.17427 0.81423 0.72527 0.59655 0.87494 0.91687 0.88250 0.06503 0.18720 0.11215 1.17426 0.81421 0.72484 0.59769 0.88369 0.87906 0.91138 0.10121 0.09741 0.16951 1.17424 0.81412 0.72698 0.61731 0.91775 0.88551 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0.00031 0.00125 0.00193 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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13238 0.85930 0.94543 0.91168 1.01659 1.23794 1.16383 0.22279 0.44996 0.37113 1.13252 0.85918 0.97321 0.85881 1.25890 1.05018 1.06897 0.42766 0.38396 0.25752 1.15937 0.83091 0.82315 0.77644 0.90831 0.94604 1.16111 0.06186 0.10289 0.34350 1.15903 0.83141 0.81196 0.75650 0.98468 1.18304 0.98694 0.23527 0.51276 0.22426 1.17436 0.81417 0.73178 0.63573 0.79329 0.93305 0.89484 0.03266 0.20023 0.15413 1.17436 0.81415 0.73116 0.63767 0.91000 0.79311 0.91821 0.13262 0.06825 0.18760 1.17434 0.81420 0.73150 0.63849 0.90327 0.86521 0.85925 0.17172 0.07721 0.13806 1.17431 0.81418 0.72605 0.61026 0.86241 0.91840 0.87503 0.06404 0.21017 0.11983 1.17430 0.81416 0.72500 0.61995 0.88157 0.87311 0.90427 0.10202 0.09732 0.17712 1.17431 0.81426 0.72422 0.61144 0.86275 0.91190 0.87594 0.06055 0.18095 0.11827 1.17431 0.81424 0.72372 0.61444 0.88040 0.87067 0.89902 0.10617 0.10443 0.15503 1.17429 0.81415 0.72712 0.62440 0.90663 0.88029 0.87846 0.16251 0.11757 0.12244 1.17431 0.81428 0.72468 0.60710 0.85686 0.91612 0.87594 0.04933 0.19804 0.14098 1.17431 0.81428 0.72444 0.60941 0.87846 0.86791 0.90385 0.12642 0.07585 0.17939 1.17443 0.81414 0.74923 0.61445 0.69860 0.94045 0.93727 0.03829 0.17579 0.10943 1.17427 0.81436 0.72497 0.68412 0.86945 0.91475 0.91441 0.14195 0.23144 0.22616 1.17427 0.81436 0.72496 0.68426 0.91187 0.87167 0.91429 0.22419 0.14750 0.23176 1.17460 0.81387 0.80307 0.22926 0.87342 0.76249 0.81649 0.06280 0.15991 0.10298 1.17428 0.81395 0.74729 0.46847 0.87911 0.83655 0.91461 -0.03671 0.20447 -0.22904 1.17442 0.81400 0.75583 0.55591 0.89560 0.75533 0.94965 0.06538 0.20207 0.17318 1.17441 0.81398 0.75490 0.56133 0.91518 0.75645 0.92934 0.10343 0.20067 0.12369 1.17431 0.81415 0.74372 0.53971 0.91599 0.82638 0.89417 0.17747 0.25062 0.06997 1.17431 0.81415 0.74372 0.53297 0.89734 0.82836 0.91023 0.10757 0.25824 0.13527 1.17447 0.81411 0.77269 0.30818 0.82987 0.77207 0.94445 -0.04648 0.14705 -0.21576 0.51273 0.30578 0.51775 0.28370 0.51294 0.30702 0.51800 0.28179 0.51558 0.25899 0.51447 0.28900 0.51210 0.28251 0.51490 0.29531 0.51159 0.28463 0.51421 0.28386 0.51335 0.30464 0.51320 0.30359 0.51349 0.30588 0.51330 0.30729 0.51083 0.28170 0.51195 0.29454 0.51407 0.29076 0.51404 0.28736 0.51392 0.28618 0.51324 0.28369 0.50797 0.24306 0.51427 0.26271 0.51097 0.27983 0.51094 0.27941 0.51134 0.27279 0.51114 0.28182 0.51108 0.28071 0.51145 0.27368 0.51083 0.22304 0.51282 0.22548 0.51476 0.26481 0.51492 0.26675 0.49485 0.19558 0.49474 0.19497 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O N N 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 H H H -0.311026 -0.270917 -0.113577 -0.685842 -0.364246 -0.367131 -0.373247 -0.374671 -0.368817 -0.334600 -0.342422 -0.407866 -0.357635 -0.354326 -0.252093 -0.695881 -0.699116 0.201112 0.227013 -0.341351 -0.333389 -0.406499 -0.402164 0.499321 0.181491 0.198549 0.180046 0.200202 0.225430 0.196536 0.205387 0.189785 0.203779 0.201930 0.182008 0.183207 0.180629 0.179413 0.207472 0.193510 0.195169 0.198596 0.199903 0.203071 0.248972 0.223015 0.209201 0.209654 0.215863 0.207046 0.208210 0.214868 0.266124 0.261691 0.220429 0.218329 0.309573 0.310283 0.00000 1.10248580e+00 7.69797127e-01 -1.24374971e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8022 1.9566 -3.1613 4.6556 -103.5853 -152.7522 -147.0372 10.8729 -5.1544 3.6918 30.8730 -18.2940 -12.5790 10.8729 -5.1544 3.6918 432.1901 -66.5349 -7.8890 -14.5525 43.5075 -21.6427 49.2919 -4.5629 -5.8796 -7.8325 -12363.7567 -3278.1681 -1166.1574 368.7244 -23.1595 -60.3365 -123.4889 85.2722 -123.4967 -3116.1830 -2491.7166 -753.7013 -107.9660 36.6140 7.6732 0 -1041.0918994 3.19E-9 5.602E-6 22.9532865,-13.601134,-9.3521526,8.0837376,-3.8321366,2.7447924 C01 [X(C20H34N2O2)] 1.1024858 0.7697971 -1.2437497 @ 0.000004563 -0.000005776 0.000010515 0.000005342 -0.000000502 -0.000019390 -0.000011596 0.000000952 -0.000022415 0.000005368 0.000002369 0.000001009 0.000024022 0.000003273 0.000010146 0.000006299 -0.000003085 0.000010440 0.000001835 0.000010508 0.000005862 -0.000005280 0.000000265 0.000002179 0.000004645 0.000005982 0.000000850 0.000000788 -0.000001075 -0.000005731 -0.000004284 -0.000004215 0.000001976 -0.000001673 -0.000002179 -0.000002871 0.000001128 0.000000233 -0.000001225 -0.000002391 -0.000002813 0.000003039 -0.000000091 -0.000000765 0.000005436 -0.000005031 -0.000002088 -0.000003626 0.000001324 0.000005175 0.000002070 -0.000025276 -0.000003789 0.000023505 0.000014979 0.000008717 -0.000010953 -0.000016032 -0.000003749 0.000002093 -0.000002634 -0.000008027 0.000001687 0.000007814 0.000001716 0.000001809 0.000003551 0.000003038 0.000001999 0.000005827 0.000004070 0.000003854 -0.000005293 0.000005939 -0.000008194 0.000001092 -0.000002118 -0.000001091 0.000002357 0.000002953 -0.000004579 -0.000003834 -0.000003359 -0.000001337 -0.000000520 0.000001728 -0.000001045 -0.000005687 -0.000001445 -0.000003785 0.000001520 -0.000002713 -0.000002971 -0.000002184 0.000001663 -0.000001096 -0.000000259 -0.000001286 0.000003455 -0.000002480 -0.000001514 -0.000000433 -0.000000706 -0.000002124 -0.000002426 0.000001601 0.000001518 -0.000004651 -0.000001641 0.000003065 0.000001545 0.000000986 0.000000905 0.000000184 0.000004337 0.000002189 -0.000003804 0.000000278 0.000000010 -0.000003633 -0.000001913 0.000000704 -0.000003106 0.000000718 -0.000002123 -0.000002204 -0.000000974 -0.000003086 0.000004206 0.000001199 -0.000001085 0.000000491 0.000001912 -0.000000530 -0.000001138 0.000002893 -0.000005083 -0.000003551 -0.000000462 0.000000521 -0.000005923 0.000000089 -0.000002616 -0.000005006 -0.000001789 -0.000000558 -0.000002835 0.000000885 0.000000123 0.000002717 -0.000003021 -0.000000062 0.000003476 0.000000222 -0.000001920 0.000005484 0.000001877 -0.000001535 0.000002652 0.000000476 0.000003503 0.000001270 -0.000002283 0.000000525 0.000005530 0.000000510 0.000000018 0.000000123 -0.000001284 0.000000625 0.000003671 -0.000001821 -0.000001067 0.000005747 300.2261999999998 AuxInfo=1/0/N:16,17,13,14,10,11,8,9,12,20,21,22,23,5,6,7,15,19,24,18,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:10.3,11.3,12.3,13.3,18.3,19.3,20.3,23.1/rA:58OO1NNCCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s6;s8;s9;s7;s10;s11;s1s12;s13;s14;s1s2;s18;s19;s19;s20;s21;s4s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s20;s21;s22;s23;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000027080 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C20H34N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 0 1 AuxInfo=1/0/N:16,17,13,14,10,11,8,9,12,20,21,22,23,5,6,7,15,19,24,18,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:10.3,11.3,12.3,13.3,18.3,19.3,20.3,23.1/rA:58OO1NNCCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s6;s8;s9;s7;s10;s11;s1s12;s13;s14;s1s2;s18;s19;s19;s20;s21;s4s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s20;s21;s22;s23;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4388.inp" -scrdir="/scratch/" chk=000027080-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 000027080 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 16 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000268 0.000054 0.083319 0.022733 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.644550e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2041.1655134621 308 712 308 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F C20H34N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:16,17,13,14,10,11,8,9,12,20,21,22,23,5,6,7,15,19,24,18,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:10.3,11.3,12.3,13.3,18.3,19.3,20.3,23.1/rA:58OO1NNCCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s6;s8;s9;s7;s10;s11;s1s12;s13;s14;s1s2;s18;s19;s19;s20;s21;s4s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s20;s21;s22;s23;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3486399 0.0870111 0.0771672 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= 22578 NPrTT= 112234 LenC2= 18051 LenP2D= 53531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.02D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 290 290 290 290 291 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1040.52834309686 -1040.72571531135 -0.197372214489 -1040.88064372108 -0.154928409730 -1039.51497431138 1.365669409697 -1040.94960214388 -1.434627832499 -1041.08674310589 -0.137140962006 -1041.08998043066 -0.003237324773 -1041.09163376883 -0.001653338166 -1041.09177079466 -0.000137025829 -1041.09177913342 -0.000008338765 -1041.09191618365 -0.000137050228 -1041.09191984155 -0.000003657899 -1041.09191743991 0.000002401638 -1041.09192033668 -0.000002896770 -1041.09192045204 -0.000000115359 -1041.09192045286 -0.000000000818 -1041.09192045294 -0.000000000078 -1041.09192045295 -0.000000000012 -1041.09192045 18 1.035596519218e+03 -6.505464481484e+03 2.387610528351e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307474 IEndB= 307474 NGot= 402653184 MDV= 402457523 LenX= 402457523 LenY= 402362218 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 402652292 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= 670000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 5.51D+02 1.79D+01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 1.65D+02 3.12D+00. 174 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 5.18D-01 8.57D-02. 173 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 1.12D-04 1.85D-03. 78 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 1.02D-08 7.88D-06. 5 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 9.38D-13 9.18D-08. 2 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 6.68D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 780 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.542 39.288 195.726 -8.961 -0.708 214.037 514.365 81.684 306.028 -37.723 -13.344 429.470 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10183.800S 2017-04-30T09:02:32.000+02:00 -18.78340 -18.73489 -14.02060 -13.97539 -10.00597 -9.96147 -9.93284 -9.90849 -9.90838 -9.90778 -9.90642 -9.90594 -9.90524 -9.90496 -9.90433 -9.89068 -9.88448 -9.88341 -9.88000 -9.87828 -9.87792 -9.87610 -9.87352 -9.87197 -0.98172 -0.90433 -0.85219 -0.82434 -0.76751 -0.71621 -0.71157 -0.70169 -0.67791 -0.67667 -0.66973 -0.65185 -0.61550 -0.60169 -0.57867 -0.56254 -0.55775 -0.53202 -0.52892 -0.50831 -0.50292 -0.50204 -0.48401 -0.48079 -0.47908 -0.45335 -0.42369 -0.41904 -0.41817 -0.40679 -0.40012 -0.39561 -0.39240 -0.38121 -0.37665 -0.37349 -0.37191 -0.36984 -0.36148 -0.35605 -0.35329 -0.34865 -0.34335 -0.34092 -0.33665 -0.32448 -0.32269 -0.31935 -0.30855 -0.30250 -0.30172 -0.29874 -0.29292 -0.28581 -0.28042 -0.27814 -0.27710 -0.27410 -0.27124 -0.27003 -0.26663 -0.26245 -0.25985 -0.23549 -0.22643 -0.20701 -0.18218 -0.15015 -0.06097 -0.03636 0.02575 0.04939 0.06496 0.08408 0.08852 0.09252 0.09643 0.09738 0.09883 0.10143 0.10353 0.10726 0.11592 0.11994 0.12188 0.12557 0.12847 0.13487 0.14807 0.14918 0.15436 0.15599 0.15853 0.15962 0.16111 0.16301 0.16690 0.16959 0.17273 0.17911 0.18085 0.18350 0.18448 0.18673 0.18874 0.19440 0.19720 0.19916 0.20187 0.20333 0.21238 0.21759 0.21763 0.22343 0.22699 0.22820 0.23273 0.23756 0.23834 0.24050 0.24919 0.25382 0.25699 0.26088 0.26582 0.27407 0.27972 0.28058 0.28277 0.28500 0.29098 0.29616 0.30428 0.30701 0.31074 0.31409 0.31944 0.32289 0.32822 0.33217 0.33707 0.33868 0.34583 0.35137 0.35325 0.35590 0.35745 0.36260 0.37134 0.37505 0.37814 0.38508 0.38927 0.39244 0.40040 0.40588 0.40815 0.41459 0.41990 0.42531 0.43107 0.43521 0.43954 0.44173 0.44670 0.45457 0.46589 0.47076 0.47530 0.48215 0.48732 0.49532 0.49915 0.50251 0.50578 0.51752 0.52332 0.53224 0.54014 0.54721 0.56414 0.57780 0.59122 0.59390 0.62940 0.63673 0.63925 0.64054 0.66143 0.66668 0.68981 0.71563 0.72213 0.74275 0.75696 0.78529 0.80966 0.83178 0.85547 0.85913 0.86826 0.87240 0.89005 0.89703 0.90328 0.91736 0.92458 0.92542 0.93172 0.93910 0.94988 0.96662 0.97872 0.98352 0.99259 0.99685 1.00005 1.00628 1.01112 1.01915 1.02980 1.03177 1.05509 1.05901 1.08062 1.08354 1.08735 1.09168 1.09636 1.10379 1.11472 1.13438 1.14420 1.14590 1.15245 1.16136 1.16391 1.17608 1.19069 1.19462 1.20448 1.21358 1.21584 1.22204 1.24273 1.25220 1.26599 1.29484 1.33801 1.35230 1.37255 1.39377 1.41577 1.41693 1.47366 1.47754 1.52768 1.61673 1.70340 1.81380 22.27949 22.49119 22.49417 22.51543 22.51994 22.57495 22.57997 22.58638 22.59990 22.61513 22.63636 22.64641 22.66685 22.67227 22.67823 22.68036 22.69324 22.70707 22.72009 22.78204 31.48081 31.57451 41.54410 41.58751 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O N N 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 H H H -0.310996 -0.270892 -0.113481 -0.685813 -0.364254 -0.367039 -0.373622 -0.374660 -0.368743 -0.334640 -0.342436 -0.407790 -0.357619 -0.354253 -0.252018 -0.695871 -0.699162 0.201000 0.226900 -0.341246 -0.333279 -0.406451 -0.402174 0.499279 0.181488 0.198550 0.180035 0.200183 0.225538 0.196597 0.205382 0.189762 0.203746 0.201920 0.182024 0.183226 0.180619 0.179394 0.207471 0.193507 0.195160 0.198589 0.199866 0.203047 0.248983 0.222972 0.209200 0.209651 0.215859 0.207064 0.208220 0.214883 0.266084 0.261628 0.220421 0.218339 0.309571 0.310278 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 O O N N C C C C C C C C C C C C C C C C C C C C -0.310996 -0.270892 -0.113481 -0.065964 0.015784 0.013180 0.048514 0.020484 0.036924 0.030610 0.017577 -0.006811 0.036130 0.048661 0.219937 -0.061161 -0.068996 0.201000 0.226900 -0.075162 -0.071651 -0.186030 -0.183834 0.499279 0.00000 1.14033085e+00 5.83750503e-01 -1.30909024e+00 3.34541877e+02 3.92878684e+01 1.95726214e+02 -8.96130720e+00 -7.08053835e-01 2.14036794e+02 -6.0907 -0.0008 0.0005 0.0011 1.8730 5.5705 6.3872 12.9882 15.9643 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.5168 12.7604 15.8436 24.3537 37.5863 38.3420 43.3423 46.1050 63.6002 79.1388 92.0853 97.8195 113.7387 121.0276 124.0579 127.2928 131.7523 167.5980 196.0878 221.7613 229.8143 231.7279 241.9138 258.3443 285.5305 295.2107 297.4386 313.6069 343.4406 363.8870 372.9858 395.1484 406.0331 408.7676 415.4368 429.7762 469.1345 487.1749 507.8366 516.1393 540.0527 605.5485 634.3348 677.0499 724.5246 725.7792 739.2526 754.2257 756.1759 756.7559 785.7139 816.2385 824.6917 829.0733 840.8991 842.9806 844.0221 873.0047 889.8998 895.8114 908.6213 957.2481 960.4467 971.7313 984.0981 990.1387 998.1501 1008.8422 1017.0673 1019.1447 1028.4447 1056.5601 1058.2829 1062.3520 1075.6755 1076.9185 1087.6882 1098.4936 1108.6648 1117.3234 1125.4837 1129.5590 1164.3773 1179.2120 1184.6743 1198.3364 1210.2852 1223.7087 1239.3586 1248.0289 1251.9587 1257.7478 1273.6633 1277.2621 1280.4581 1283.5524 1287.1303 1296.2439 1298.3567 1307.0313 1318.2416 1323.5559 1323.8118 1345.8709 1351.5695 1354.1823 1357.0258 1367.1304 1370.9642 1382.3956 1385.5475 1389.9500 1391.4643 1445.1896 1446.3804 1463.3889 1463.8508 1465.4408 1466.7367 1471.1233 1473.9699 1474.3865 1476.2174 1477.5268 1479.0004 1482.2328 1483.3799 1488.7744 1489.6045 1517.0147 1570.4669 1611.0177 1631.5827 1645.6453 2838.2552 2846.7302 2878.2939 2947.6104 2951.2652 2966.9718 2968.0850 2969.3909 2971.7871 2976.4198 2977.9279 2986.8867 2988.6138 2990.8564 3006.1201 3012.9129 3013.7032 3020.7335 3022.3839 3038.8261 3044.3298 3046.8200 3059.3923 3065.8188 3068.2607 3068.8231 3070.8438 3085.1244 3122.2110 3125.0330 3157.9508 3171.0527 3561.3738 3701.3613 4.6410 4.6666 4.3920 3.8554 3.2484 4.0826 1.7510 1.6391 4.2653 3.0456 3.3976 5.0154 2.5731 2.6002 2.5103 2.1927 2.4549 4.4931 2.7056 2.5450 1.1489 1.1163 4.3548 2.6193 3.2387 4.4395 3.5239 3.7987 2.7665 3.4299 2.6085 2.8671 1.2331 1.0802 2.5720 2.5198 3.1802 3.0094 2.8368 3.0240 3.1444 6.5487 6.8858 4.0141 1.0723 1.0679 1.8722 4.2541 1.2089 1.1717 5.3347 2.8461 1.2648 4.6073 1.2523 1.7907 1.3110 2.4880 1.9339 2.0321 2.3454 1.2719 1.2020 1.3596 1.3500 2.2497 3.1223 3.2496 1.5307 2.5909 2.5009 2.6390 3.1334 3.1439 2.3729 2.3747 2.0068 2.2754 2.0858 2.3472 2.2924 1.2157 1.7220 1.1555 1.9684 1.2265 1.3585 1.4631 1.3761 1.3936 1.9960 1.5639 1.2179 1.3213 1.0634 1.0767 1.1605 1.1612 1.1753 1.3206 1.3852 1.4263 2.7094 1.3931 1.5985 1.6066 1.5184 1.4112 1.3871 1.4135 1.2271 1.2200 4.8538 1.0963 4.1465 1.0704 1.0713 1.0741 1.0729 1.0812 1.0690 1.0711 1.0428 1.0434 1.0919 1.0760 1.0740 1.0909 1.0927 3.1978 7.3440 10.1883 3.1844 1.4464 1.0711 1.0708 1.0716 1.0585 1.0586 1.0590 1.0515 1.0439 1.0365 1.0613 1.0604 1.0599 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