Gaussian 09 GINC-KIMIK2132 CBGUSER 000053200 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 340.2469999999998 0 1 AuxInfo=1/0/N:17,18,27,26,24,25,20,23,11,8,19,16,10,12,13,9,15,22,21,7,6,14,5,4,1,3,2/E:(1,2)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.3,25.1/rA:53O1OONNCCCC3CCC3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s7;s8;s9s11;s6;s1s5s7;s5s13;s9;s10;s10;s12;s13;s2s16;s3s19s21;s15;s20;s23s24;s2;s3;s6;s7;s8;s8;s10;s11;s11;s16;s5;s17;s17;s17;s18;s18;s18;s19;s20;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4712.inp" -scrdir="/scratch/" chk=000053200.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 000053200 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 15 16 16 17 17 17 18 18 18 19 19 20 20 21 23 23 24 24 25 26 26 26 27 27 27 14 21 26 22 27 6 7 8 14 15 36 9 13 28 10 14 29 11 30 31 12 16 17 18 32 12 33 34 19 15 20 23 21 35 37 38 39 40 41 42 22 43 24 44 22 25 45 25 46 47 48 49 50 51 52 53 1.2357 1.3631 1.4263 1.3615 1.4262 1.4759 1.4665 1.4681 1.3765 1.406 1.0169 1.5374 1.5246 1.101 1.5323 1.5244 1.1013 1.5277 1.0972 1.0988 1.4102 1.4063 1.5236 1.5237 1.0941 1.5067 1.0963 1.0968 1.4031 1.4051 1.4071 1.4013 1.3958 1.0872 1.0955 1.0958 1.0945 1.0956 1.0959 1.0949 1.3924 1.0879 1.3951 1.0875 1.3906 1.3936 1.0876 1.3909 1.086 1.0859 1.0947 1.0946 1.0933 1.0934 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 22 6 6 7 14 14 15 4 4 4 9 9 13 4 4 4 10 10 14 4 4 4 11 11 30 6 6 12 7 7 7 17 17 18 8 8 8 12 12 33 9 9 11 6 6 15 1 1 5 5 5 13 9 9 21 10 10 10 37 37 38 10 10 10 40 40 41 12 12 22 13 13 24 2 2 16 3 3 19 15 15 25 20 20 25 23 23 24 2 2 2 48 48 49 3 3 3 51 51 52 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 26 27 7 8 8 15 36 36 9 13 28 13 28 28 10 14 29 14 29 29 11 30 31 30 31 31 12 16 16 17 18 32 18 32 32 12 33 34 33 34 34 11 19 19 15 20 20 5 7 7 13 23 23 21 35 35 37 38 39 38 39 39 40 41 42 41 42 42 22 43 43 24 44 44 16 22 22 19 21 21 25 45 45 25 46 46 24 47 47 48 49 50 49 50 50 51 52 53 52 53 53 117.0405 117.0329 118.9853 110.4797 113.1279 127.3642 116.4439 116.189 114.3395 112.9616 104.5168 114.523 103.152 105.8792 111.0717 114.8889 107.9782 112.663 105.0999 104.3115 112.4437 110.9601 108.7052 110.1182 109.398 104.9228 120.1168 121.3297 118.415 110.2321 110.2392 111.8472 110.9554 106.79 106.6842 112.2469 110.3607 108.472 108.6469 109.5635 107.4343 120.9442 120.059 118.9751 122.0653 119.1359 118.5229 120.8432 119.7265 119.1827 122.4276 117.3886 120.1526 120.9754 120.5814 118.443 111.5429 110.5781 111.8727 107.5111 108.161 106.9601 111.5891 110.4665 112.1359 107.4052 108.4348 106.568 120.5347 119.8317 119.6328 120.9217 120.448 118.5982 119.3184 120.5687 120.1129 119.5326 120.6462 119.8202 120.3629 120.622 118.9836 119.9622 119.9731 120.048 119.9118 120.0211 120.0662 110.4929 110.6022 108.2656 110.087 108.6733 108.6573 108.2594 110.506 110.6287 108.656 108.6393 110.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 21 21 21 27 27 22 22 22 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 15 15 36 36 14 14 36 36 4 4 13 13 28 28 4 4 9 9 28 28 4 4 4 14 14 14 29 29 29 4 4 10 10 29 29 4 4 4 30 30 30 31 31 31 6 6 16 16 6 6 12 12 7 7 7 18 18 18 32 32 32 7 7 7 17 17 17 32 32 32 8 8 33 33 34 34 9 9 11 11 6 6 20 20 6 6 15 15 5 5 13 13 9 9 35 35 12 12 43 43 13 13 44 44 2 2 16 16 15 15 45 45 20 20 46 46 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 21 21 26 26 26 22 22 27 27 27 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 14 14 14 14 15 15 15 15 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 12 12 12 12 12 12 19 19 19 19 15 15 15 15 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 25 16 22 48 49 50 19 21 51 52 53 9 13 28 9 13 28 10 14 29 10 14 29 11 30 31 11 30 31 1 7 1 7 13 23 13 23 12 16 12 16 12 16 15 20 15 20 15 20 17 18 32 17 18 32 17 18 32 1 5 1 5 1 5 12 33 34 12 33 34 12 33 34 11 19 11 19 21 35 21 35 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 9 19 9 19 9 19 22 43 22 43 5 23 5 23 24 44 24 44 25 45 25 45 2 22 2 22 3 21 3 21 25 46 25 46 3 19 3 19 24 47 24 47 23 47 23 47 -90.0708 90.0025 61.2673 -60.8868 -179.832 -89.6172 90.0038 -179.5338 61.5827 -60.5989 -86.6607 46.6853 161.3092 46.6712 -179.9828 -65.359 -99.4214 29.9214 145.8367 128.3926 -102.2645 13.6507 -63.3152 172.8538 57.9661 72.905 -50.926 -165.8136 -165.4947 20.238 15.1411 -159.1262 26.0915 -155.938 -154.5429 23.4276 -17.1274 167.2194 -149.7363 34.6105 95.7167 -79.9365 -68.4946 117.6309 64.7629 -109.1116 177.7046 3.8301 -170.9007 -48.0718 70.4498 58.5847 -178.5863 -60.0647 -54.3773 68.4517 -173.0267 114.9757 -70.6919 -116.4716 57.8608 -3.0269 171.3054 47.6031 -73.7477 168.8064 171.9006 50.5498 -66.896 -73.2814 165.3678 47.922 2.4975 -179.2123 178.2762 -3.4336 178.6608 -1.178 2.9357 -176.9031 58.1183 177.7056 -63.1852 -64.2901 55.2972 174.4063 179.8182 -60.5945 58.5146 -55.0105 -174.4205 66.8676 67.3938 -52.0162 -170.7281 -176.649 63.941 -54.7709 -17.1214 164.5701 105.2069 -73.1016 -137.6959 43.9957 1.9203 -178.421 -179.7559 -0.0973 8.7303 -169.1857 -177.3591 4.7249 171.8806 -6.0277 -2.212 179.8796 177.7865 -0.1497 -4.1946 177.8692 179.1962 -0.8767 -0.9616 178.9655 179.8198 0.1956 0.1604 -179.4637 -0.8971 -179.412 177.0491 -1.4657 -0.4169 179.2031 179.657 -0.723 1.0278 -178.6313 178.9976 -0.6616 1.5078 -178.8332 -179.9785 -0.3195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 311 318 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= 23005 NPrTT= 117048 LenC2= 20154 LenP2D= 62610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 2.16D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 311 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00341 0.00403 0.00440 0.00610 0.00632 0.00914 0.01070 0.01109 0.01203 0.01225 0.01344 0.01397 0.01533 0.01583 0.01732 0.01933 0.02069 0.02077 0.02091 0.02095 0.02113 0.02120 0.02156 0.02176 0.02179 0.02185 0.02190 0.02193 0.02239 0.02585 0.02650 0.03189 0.03691 0.03822 0.04407 0.04744 0.04822 0.04987 0.05449 0.05466 0.05579 0.05648 0.05650 0.05769 0.05960 0.06159 0.06296 0.06777 0.07668 0.08714 0.09144 0.09483 0.09829 0.10191 0.10235 0.10714 0.10737 0.12149 0.14535 0.15693 0.15790 0.15894 0.15996 0.15997 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16010 0.16023 0.16043 0.16085 0.16292 0.16545 0.16959 0.17572 0.18579 0.20405 0.21325 0.21965 0.22379 0.22710 0.23271 0.23508 0.23698 0.24191 0.24595 0.24811 0.24974 0.24988 0.25006 0.25689 0.28051 0.28705 0.29189 0.29240 0.29734 0.30165 0.30535 0.30624 0.32886 0.33538 0.33616 0.33843 0.33894 0.34005 0.34047 0.34085 0.34143 0.34170 0.34179 0.34205 0.34278 0.34283 0.34286 0.34289 0.34298 0.34428 0.34430 0.34563 0.34745 0.35069 0.35096 0.35103 0.35142 0.35169 0.35281 0.35382 0.37115 0.40303 0.40459 0.41444 0.41526 0.41544 0.43105 0.44264 0.44579 0.44812 0.45814 0.45897 0.45978 0.46813 0.47588 0.47986 0.48615 0.50036 0.52504 0.88048 RFO step: Lambda=-1.52852081D-06. 1 2 3 0.00188362 0.00000233 0.00000000 0.00000181 0.00000089 0.00000089 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 2.39672 2.67850 2.79898 2.67531 2.79915 2.81794 2.82254 2.80789 2.64024 2.69033 1.93750 2.94031 2.88563 2.10022 2.96400 2.92361 2.09156 2.92425 2.08773 2.09484 2.69136 2.67497 2.92393 2.91880 2.08936 2.88056 2.09552 2.09254 2.67494 2.69028 2.67166 2.67768 2.66005 2.06978 2.09200 2.08901 2.08883 2.09398 2.08966 2.08595 2.65985 2.07107 2.66984 2.07236 2.69176 2.66531 2.07217 2.67146 2.06898 2.07005 2.09168 2.08836 2.08042 2.08027 2.09155 2.08805 1.99513 1.99986 2.07229 1.92540 1.99796 2.22857 1.99146 2.06297 1.97883 1.97872 1.83723 1.96140 1.84452 1.84784 1.96865 2.00107 1.85645 1.97285 1.84862 1.79613 1.96068 1.89978 1.87472 1.93634 1.91601 1.87324 2.10775 2.09273 2.08034 1.93807 1.90657 1.89801 1.93494 1.89888 1.88627 1.93290 1.90756 1.92692 1.91010 1.92269 1.86225 2.11289 2.07755 2.09272 2.12537 2.09172 2.06309 2.09097 2.12961 2.06155 2.10602 2.07562 2.10149 2.12023 2.11056 2.05223 1.93707 1.92327 1.95859 1.88242 1.87864 1.88112 1.93417 1.93196 1.92639 1.87988 1.89475 1.89538 2.12387 2.10179 2.05747 2.12412 2.06992 2.08887 2.06765 2.13095 2.08381 2.06838 2.13433 2.07980 2.10062 2.08366 2.09869 2.08437 2.09761 2.10111 2.09155 2.09113 2.10040 1.92129 1.93726 1.84168 1.91488 1.91751 1.93018 1.84038 1.92054 1.93776 1.91757 1.93076 1.91570 -2.04340 1.14112 1.11306 -1.01048 -3.10205 -2.06057 1.12086 -3.10465 1.11151 -1.01289 -1.53971 0.72390 2.73566 0.81606 3.07967 -1.19176 -1.64316 0.64834 2.62087 2.31514 -1.67654 0.29599 -1.14026 2.99138 0.96841 1.25146 -0.90008 -2.92305 -3.08007 0.10989 0.08242 -3.01079 0.66248 -2.49021 -2.50077 0.62973 -0.30617 2.90990 -2.57851 0.63757 1.69731 -1.36980 -1.19980 2.02663 1.07259 -1.98416 3.07795 0.02120 3.11960 -1.02421 1.03077 0.81410 2.95347 -1.27474 -1.13975 0.99963 3.05460 2.01536 -1.17573 -1.97835 1.11374 0.00749 3.09958 0.87692 -1.22872 3.01123 3.00783 0.90219 -1.14103 -1.20781 2.96973 0.92651 0.07753 -3.05828 -3.13802 0.00935 3.07972 -0.08228 0.01144 3.13262 1.00799 3.09201 -1.09480 -1.11487 0.96915 3.06552 3.09631 -1.10285 0.99352 -1.17279 3.02576 0.92680 0.96845 -1.11618 3.06805 3.04805 0.96342 -1.13554 -0.34672 2.78904 1.75741 -1.39001 -2.48350 0.65226 -0.00291 3.12658 -3.13879 -0.00930 0.12095 -3.00938 -3.10414 0.04871 3.02422 -0.09215 -0.03553 3.13128 3.12930 0.00998 -0.02336 3.14050 -3.13816 -0.03831 0.02319 3.12304 -3.12687 -0.02385 0.02653 3.12955 -0.00354 -3.13112 3.11257 -0.01501 -0.03947 -3.14098 -3.13775 0.04393 -0.01668 3.14127 3.10245 -0.02278 0.02999 -3.12804 -3.12564 -0.00049 0.00004 0.00028 -0.00001 0.00031 -0.00002 0.00006 0.00004 0.00013 0.00011 -0.00021 0.00003 0.00015 -0.00003 -0.00005 0.00001 0.00002 0.00004 0.00000 -0.00003 -0.00006 0.00001 0.00000 -0.00002 0.00004 -0.00001 -0.00002 0.00002 -0.00003 0.00004 0.00010 0.00000 -0.00002 -0.00007 -0.00002 -0.00001 -0.00004 -0.00005 0.00004 -0.00008 -0.00004 -0.00009 -0.00001 -0.00006 0.00002 -0.00003 -0.00006 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00001 -0.00015 -0.00015 -0.00004 -0.00001 0.00004 0.00003 -0.00011 0.00009 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00008 0.00012 -0.00003 -0.00022 0.00003 0.00004 0.00000 0.00000 -0.00002 0.00000 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0.00002 0.00001 0.00002 0.00001 0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00004 -0.00003 -0.00002 0.00001 0.00002 0.00003 -0.00005 0.00007 -0.00004 0.00008 -0.00008 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00003 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00004 0.00005 -0.00001 -0.00001 0.00000 -0.00006 0.00003 0.00004 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 0.00004 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00014 0.00013 0.00014 0.00012 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00005 -0.00003 -0.00001 0.00001 -0.00008 0.00004 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0.00005 0.00000 -0.00004 0.00004 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00015 0.00012 0.00001 0.00002 0.00002 0.00012 -0.00002 -0.00016 0.00002 0.00002 0.00002 0.00090 0.00085 -0.00056 -0.00047 -0.00047 0.00078 0.00077 -0.00050 -0.00059 -0.00050 0.00022 -0.00010 0.00006 0.00008 -0.00023 -0.00007 0.00122 0.00048 0.00066 0.00135 0.00061 0.00079 -0.00021 -0.00009 -0.00021 -0.00041 -0.00029 -0.00041 0.00040 -0.00047 0.00031 -0.00055 0.00038 0.00023 0.00048 0.00032 0.00016 0.00002 0.00051 0.00038 0.00034 0.00021 -0.00040 0.00000 -0.00071 -0.00031 -0.00056 -0.00016 -0.00155 -0.00152 -0.00135 -0.00103 -0.00099 -0.00083 -0.00099 -0.00095 -0.00078 -0.00106 -0.00018 -0.00160 -0.00072 -0.00144 -0.00055 0.00009 0.00009 0.00010 -0.00008 -0.00008 -0.00007 0.00009 0.00009 0.00010 -0.00022 -0.00032 -0.00009 -0.00019 0.00013 0.00016 0.00000 0.00003 0.00046 0.00049 0.00056 0.00039 0.00041 0.00049 0.00021 0.00023 0.00031 0.00035 0.00040 0.00024 0.00026 0.00031 0.00014 0.00035 0.00040 0.00023 0.00007 0.00017 0.00007 0.00017 0.00007 0.00016 0.00007 0.00016 -0.00003 0.00006 0.00021 0.00037 -0.00018 -0.00002 -0.00035 -0.00029 0.00004 0.00009 0.00014 0.00019 -0.00002 0.00003 0.00026 0.00030 0.00024 0.00027 0.00023 0.00023 0.00014 0.00015 -0.00002 0.00000 -0.00008 -0.00006 -0.00035 -0.00036 -0.00040 -0.00041 0.00004 -0.00001 -0.00002 -0.00006 -0.00001 0.00003 -0.00004 0.00001 0.00015 0.00044 -0.00016 0.00049 -0.00021 0.00021 0.00007 0.00034 0.00028 -0.00039 0.00009 0.00049 -0.00011 -0.00012 0.00004 0.00029 0.00011 0.00011 -0.00005 -0.00016 0.00015 -0.00011 0.00010 0.00011 -0.00004 -0.00006 0.00007 -0.00005 -0.00002 0.00030 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00010 -0.00010 0.00014 -0.00019 -0.00007 -0.00008 0.00001 -0.00009 0.00007 0.00009 -0.00009 0.00000 0.00003 -0.00005 0.00002 0.00010 0.00004 -0.00009 -0.00006 0.00009 0.00008 -0.00026 -0.00028 -0.00015 -0.00007 0.00012 0.00052 -0.00078 0.00030 0.00007 0.00033 -0.00042 0.00008 -0.00004 -0.00010 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0.00007 0.00027 -0.00034 0.00019 -0.00032 0.00013 0.00005 -0.00005 -0.00002 0.00000 -0.00001 -0.00001 0.00006 -0.00025 0.00018 -0.00016 0.00006 0.00010 0.00010 -0.00013 0.00003 0.00008 0.00004 -0.00019 -0.00014 0.00007 0.00015 -0.00014 0.00014 0.00011 0.00002 0.00005 -0.00017 -0.00218 -0.00163 0.00243 0.00253 0.00245 -0.00282 -0.00234 0.00262 0.00262 0.00266 0.00044 0.00061 0.00056 0.00026 0.00043 0.00037 0.00026 -0.00089 -0.00027 0.00054 -0.00062 0.00001 0.00001 -0.00013 -0.00052 -0.00036 -0.00050 -0.00090 0.00368 0.00130 0.00082 -0.00156 -0.00188 -0.00161 0.00107 0.00134 -0.00037 0.00029 -0.00062 0.00005 -0.00069 -0.00002 -0.00037 -0.00031 -0.00021 -0.00015 -0.00013 -0.00007 -0.00004 -0.00014 0.00028 0.00017 0.00006 0.00049 0.00052 0.00041 0.00084 -0.00237 0.00004 -0.00271 -0.00030 -0.00300 -0.00059 -0.00017 -0.00009 -0.00010 -0.00011 -0.00002 -0.00003 0.00044 0.00053 0.00051 0.00020 0.00018 -0.00045 -0.00047 -0.00023 -0.00024 0.00043 0.00043 0.00150 0.00135 0.00182 0.00169 0.00154 0.00200 0.00085 0.00070 0.00116 0.00257 0.00281 0.00151 0.00193 0.00217 0.00088 0.00263 0.00287 0.00158 0.00004 0.00005 0.00011 0.00012 -0.00015 -0.00013 0.00026 0.00011 0.00024 0.00009 0.00089 0.00061 0.00083 0.00055 -0.00061 -0.00048 -0.00057 -0.00044 -0.00045 -0.00028 -0.00017 0.00000 0.00036 -0.00017 0.00036 -0.00017 0.00047 0.00000 0.00061 0.00014 0.00019 0.00014 0.00005 0.00001 -0.00108 -0.00059 -0.00053 -0.00004 -0.00023 -0.00036 -0.00040 -0.00053 0.00022 0.00035 0.00026 0.00039 2.39690 2.67908 2.79895 2.67593 2.79906 2.81814 2.82262 2.80824 2.64054 2.68992 1.93759 2.94085 2.88550 2.10008 2.96406 2.92381 2.09171 2.92433 2.08766 2.09468 2.69151 2.67488 2.92400 2.91890 2.08938 2.88051 2.09561 2.09248 2.67494 2.69057 2.67167 2.67769 2.65995 2.06977 2.09199 2.08892 2.08873 2.09413 2.08946 2.08586 2.65970 2.07109 2.66974 2.07244 2.69184 2.66521 2.07218 2.67151 2.06892 2.07007 2.09178 2.08840 2.08035 2.08022 2.09164 2.08812 1.99470 1.99939 2.07199 1.92534 1.99809 2.22901 1.99063 2.06341 1.97883 1.97889 1.83694 1.96141 1.84457 1.84787 1.96899 2.00161 1.85668 1.97149 1.84879 1.79630 1.96068 1.89976 1.87436 1.93646 1.91577 1.87375 2.10746 2.09299 2.08033 1.93740 1.90667 1.89769 1.93515 1.89911 1.88673 1.93294 1.90767 1.92707 1.90995 1.92265 1.86213 2.11316 2.07748 2.09253 2.12554 2.09164 2.06299 2.09070 2.13004 2.06149 2.10615 2.07561 2.10137 2.12028 2.11066 2.05208 1.93651 1.92309 1.95869 1.88268 1.87866 1.88153 1.93379 1.93202 1.92644 1.87986 1.89408 1.89637 2.12393 2.10206 2.05713 2.12431 2.06960 2.08900 2.06770 2.13089 2.08379 2.06838 2.13432 2.07979 2.10068 2.08341 2.09887 2.08422 2.09767 2.10121 2.09165 2.09100 2.10043 1.92137 1.93730 1.84149 1.91474 1.91759 1.93032 1.84024 1.92068 1.93787 1.91759 1.93081 1.91553 -2.04558 1.13949 1.11549 -1.00796 -3.09961 -2.06339 1.11852 -3.10203 1.11413 -1.01023 -1.53926 0.72451 2.73621 0.81632 3.08010 -1.19139 -1.64290 0.64745 2.62061 2.31568 -1.67716 0.29600 -1.14024 2.99126 0.96789 1.25110 -0.90058 -2.92395 -3.07640 0.11120 0.08324 -3.01235 0.66059 -2.49182 -2.49970 0.63107 -0.30654 2.91019 -2.57913 0.63761 1.69662 -1.36983 -1.20017 2.02632 1.07238 -1.98431 3.07782 0.02112 3.11956 -1.02436 1.03105 0.81427 2.95353 -1.27425 -1.13923 1.00004 3.05544 2.01299 -1.17570 -1.98105 1.11344 0.00449 3.09899 0.87674 -1.22881 3.01114 3.00773 0.90217 -1.14107 -1.20737 2.97026 0.92702 0.07773 -3.05810 -3.13847 0.00889 3.07949 -0.08253 0.01187 3.13304 1.00949 3.09337 -1.09298 -1.11319 0.97069 3.06753 3.09716 -1.10215 0.99469 -1.17023 3.02857 0.92832 0.97038 -1.11401 3.06892 3.05068 0.96629 -1.13396 -0.34668 2.78910 1.75752 -1.38989 -2.48365 0.65213 -0.00265 3.12669 -3.13855 -0.00921 0.12184 -3.00877 -3.10331 0.04926 3.02361 -0.09263 -0.03610 3.13084 3.12885 0.00970 -0.02353 3.14050 -3.13780 -0.03848 0.02356 3.12287 -3.12641 -0.02385 0.02713 3.12969 -0.00335 -3.13098 3.11262 -0.01500 -0.04055 -3.14157 -3.13828 0.04389 -0.01690 3.14091 3.10205 -0.02332 0.03021 -3.12769 -3.12537 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000308 0.000048 0.008834 0.001884 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.382099e-06 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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 15 16 16 17 17 17 18 18 18 19 19 20 20 21 23 23 24 24 25 26 26 26 27 27 27 14 21 26 22 27 6 7 8 14 15 36 9 13 28 10 14 29 11 30 31 12 16 17 18 32 12 33 34 19 15 20 23 21 35 37 38 39 40 41 42 22 43 24 44 22 25 45 25 46 47 48 49 50 51 52 53 1.2683 1.4174 1.4812 1.4157 1.4812 1.4912 1.4936 1.4859 1.3972 1.4237 1.0253 1.5559 1.527 1.1114 1.5685 1.5471 1.1068 1.5474 1.1048 1.1085 1.4242 1.4155 1.5473 1.5446 1.1056 1.5243 1.1089 1.1073 1.4155 1.4236 1.4138 1.417 1.4076 1.0953 1.107 1.1055 1.1054 1.1081 1.1058 1.1038 1.4075 1.096 1.4128 1.0966 1.4244 1.4104 1.0965 1.4137 1.0949 1.0954 1.1069 1.1051 1.1009 1.1008 1.1068 1.1049 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 21 22 6 6 7 14 14 15 4 4 4 9 9 13 4 4 4 10 10 14 4 4 4 11 11 30 6 6 12 7 7 7 17 17 18 8 8 8 12 12 33 9 9 11 6 6 15 1 1 5 5 5 13 9 9 21 10 10 10 37 37 38 10 10 10 40 40 41 12 12 22 13 13 24 2 2 16 3 3 19 15 15 25 20 20 25 23 23 24 2 2 2 48 48 49 3 3 3 51 51 52 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 26 27 7 8 8 15 36 36 9 13 28 13 28 28 10 14 29 14 29 29 11 30 31 30 31 31 12 16 16 17 18 32 18 32 32 12 33 34 33 34 34 11 19 19 15 20 20 5 7 7 13 23 23 21 35 35 37 38 39 38 39 39 40 41 42 41 42 42 22 43 43 24 44 44 16 22 22 19 21 21 25 45 45 25 46 46 24 47 47 48 49 50 49 50 50 51 52 53 52 53 53 114.3125 114.5835 118.7335 110.3171 114.4748 127.6878 114.1025 118.1994 113.3785 113.3725 105.2653 112.3801 105.6832 105.8732 112.7952 114.6531 106.3666 113.0361 105.9181 102.9108 112.3388 108.8495 107.4133 110.9444 109.7795 107.3288 120.7652 119.9047 119.1945 111.0431 109.2382 108.7482 110.8639 108.7976 108.0753 110.7471 109.295 110.4043 109.4404 110.1622 106.6989 121.0599 119.0351 119.9041 121.7748 119.8465 118.2062 119.8037 122.0176 118.1182 120.6663 118.9243 120.4063 121.4803 120.926 117.5838 110.9862 110.195 112.219 107.8546 107.6382 107.78 110.8199 110.6933 110.374 107.7092 108.561 108.5976 121.6885 120.4237 117.8843 121.7033 118.5977 119.6833 118.4673 122.0943 119.3932 118.5094 122.2882 119.1637 120.3565 119.3851 120.2461 119.4258 120.1844 120.3848 119.8367 119.8127 120.3439 110.0818 110.9968 105.5206 109.7146 109.8655 110.5911 105.4462 110.039 111.0256 109.8688 110.6246 109.7613 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 26 26 21 21 21 27 27 22 22 22 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 15 15 36 36 14 14 36 36 4 4 13 13 28 28 4 4 9 9 28 28 4 4 4 14 14 14 29 29 29 4 4 10 10 29 29 4 4 4 30 30 30 31 31 31 6 6 16 16 6 6 12 12 7 7 7 18 18 18 32 32 32 7 7 7 17 17 17 32 32 32 8 8 33 33 34 34 9 9 11 11 6 6 20 20 6 6 15 15 5 5 13 13 9 9 35 35 12 12 43 43 13 13 44 44 2 2 16 16 15 15 45 45 20 20 46 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 21 21 26 26 26 22 22 27 27 27 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 14 14 14 14 15 15 15 15 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 12 12 12 12 12 12 19 19 19 19 15 15 15 15 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 16 22 48 49 50 19 21 51 52 53 9 13 28 9 13 28 10 14 29 10 14 29 11 30 31 11 30 31 1 7 1 7 13 23 13 23 12 16 12 16 12 16 15 20 15 20 15 20 17 18 32 17 18 32 17 18 32 1 5 1 5 1 5 12 33 34 12 33 34 12 33 34 11 19 11 19 21 35 21 35 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 9 19 9 19 9 19 22 43 22 43 5 23 5 23 24 44 24 44 25 45 25 45 2 22 2 22 3 21 3 21 25 46 25 46 3 19 3 19 24 47 24 47 23 47 23 -117.0783 65.3816 63.7738 -57.8964 -177.7346 -118.0622 64.2203 -177.8834 63.6851 -58.0343 -88.2187 41.4767 156.7415 46.7567 176.4521 -68.2831 -94.146 37.1474 150.1649 132.6479 -96.0588 16.9588 -65.332 171.3935 55.4858 71.7035 -51.571 -167.4787 -176.4752 6.2964 4.7226 -172.5058 37.9571 -142.6785 -143.2835 36.0809 -17.5422 166.7252 -147.7375 36.5299 97.2486 -78.484 -68.7435 116.1176 61.4549 -113.684 176.3535 1.2146 178.7401 -58.683 59.0585 46.6444 169.2213 -73.0372 -65.3026 57.2744 175.0158 115.4719 -67.3646 -113.3509 63.8126 0.4294 177.5928 50.2436 -70.4007 172.5309 172.3362 51.6919 -65.3764 -69.2024 170.1533 53.0849 4.4422 -175.2268 -179.7953 0.5358 176.4551 -4.7145 0.6554 179.4858 57.7536 177.1593 -62.7273 -63.8775 55.5282 175.6415 177.4057 -63.1886 56.9248 -67.1961 173.3635 53.102 55.488 -63.9524 175.7861 174.6404 55.1999 -65.0615 -19.8656 159.8005 100.6923 -79.6416 -142.2942 37.3719 -0.1667 179.1399 -179.8396 -0.5329 6.9301 -172.4248 -177.8542 2.7909 173.2753 -5.28 -2.0358 179.4089 179.2956 0.5715 -1.3384 179.9376 -179.8031 -2.1949 1.3289 178.9371 -179.1566 -1.3662 1.5198 179.3102 -0.2027 -179.4 178.3372 -0.8601 -2.2617 -179.9648 -179.7797 2.5172 -0.9555 179.9816 177.7575 -1.3054 1.7185 -179.2236 -179.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 340.2469999999998 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0.10660 0.13738 0.00234 0.04716 -0.12540 -0.28278 0.24184 -0.04794 -0.02738 0.12695 -0.17062 0.00974 0.00560 -0.04339 0.05735 0.04957 -0.08209 0.02287 0.19413 0.16122 0.09491 0.02601 0.34113 -0.17696 0.09081 0.04621 0.26240 0.43829 0.71090 -0.60212 -0.00033 -0.06859 0.22003 -0.21187 0.10744 -0.04346 0.09137 0.09027 0.09783 0.12015 0.19368 -0.06283 0.40980 -0.25643 0.28545 -0.24236 -0.05420 -0.05072 0.00131 0.05599 0.02783 0.00797 0.05101 -0.02732 -0.04324 -0.02537 0.01252 0.01375 0.00100 0.01070 -0.12503 0.00628 -0.04127 0.00738 -0.00249 0.00020 0.02196 0.01398 -0.00227 0.00293 0.00375 -0.00105 -0.00149 -0.00419 0.00076 0.00047 0.00021 0.00070 -0.00007 -0.00015 -0.00059 0.00162 -0.00128 -0.00061 -0.00540 0.00015 0.00084 -0.00708 -0.00109 0.00095 -0.00040 -0.00032 -0.00002 0.00000 0.00000 0.00004 0.00008 -0.00159 -0.00023 0.00014 0.00443 -0.00043 -0.00001 0.00007 0.00001 0.00004 0.00000 0.00002 0.00004 0.00018 0.00037 0.00048 0.00007 0.00006 0.00025 0.00003 0.00000 0.00281 -0.00015 0.00941 -0.00107 -0.00043 -0.00034 0.00219 0.00187 -0.00131 0.00284 0.00097 -0.00383 0.00017 0.00033 -0.00458 0.00604 0.00239 0.00365 -0.00186 0.00542 -0.01461 -0.00446 0.00310 -0.00966 0.01750 -0.00962 -0.02916 -0.00063 -0.04429 0.01322 -0.01071 -0.00132 -0.00983 -0.00575 -0.02490 0.00837 -0.01690 0.01111 0.01146 -0.08237 0.00401 0.04029 -0.04554 0.00848 -0.02527 -0.00325 -0.01665 -0.02477 0.00831 0.00558 -0.02781 0.00474 0.01398 -0.01532 -0.02140 0.01145 0.00716 0.06341 0.04556 0.00799 -0.00190 0.02790 0.04695 0.01974 0.11780 0.01145 0.05508 0.11827 0.01783 -0.01512 -0.00245 -0.00734 -0.00349 0.01970 0.02331 0.01326 0.20685 0.02673 0.00606 0.12639 0.00566 -0.03880 0.17547 0.15867 0.24156 0.22172 0.66598 -0.00568 0.33097 0.18368 0.67834 -0.35749 0.05690 0.04804 -0.10740 -0.02367 0.14628 -0.08830 0.19313 0.09489 -0.53537 -0.78727 0.15983 -1.32587 0.12284 0.07131 0.68625 -0.34336 -0.10731 -0.03682 0.15026 -0.24844 -0.39851 -0.01051 -0.23935 -0.11127 0.16733 -0.10676 -0.05996 0.09935 0.42595 0.16821 0.06173 0.16347 -0.08573 -0.02926 0.15537 0.00559 0.19955 0.06640 0.17260 -0.24027 -0.00048 0.04190 0.17862 -0.02266 -0.27817 0.09663 -0.01021 0.11290 0.11370 -0.02604 -0.10507 0.07506 -0.08637 0.04695 0.01474 0.07446 0.00811 0.04037 -0.13445 0.08377 -0.04868 0.16482 0.13927 0.02557 -0.28209 -0.12209 0.08502 0.20126 -0.18623 -0.04051 -0.14850 0.17416 -0.00929 0.10218 0.04919 0.02249 -0.15551 0.12718 -0.15037 0.05474 -0.07699 -0.17982 -0.03204 0.02420 0.09854 -0.11248 -0.05450 0.05351 0.11434 0.10894 0.03142 0.08794 -0.06743 -0.00650 0.11158 0.13330 -0.10924 -0.03469 0.03279 -0.03452 -0.08958 0.06119 -0.14872 -0.05880 -0.05028 0.05321 0.23901 -0.10114 0.02295 0.28685 -0.07310 0.20007 0.43798 0.21264 0.28751 -0.50552 -0.52620 0.64933 0.53785 -0.51664 0.16061 -0.07296 -0.76155 0.29064 -0.11889 0.33637 0.05491 0.41939 -0.38635 -0.14758 0.30136 -0.33831 -0.73076 -0.07958 -0.09126 -0.45218 0.23785 -0.41217 -0.19465 -0.39064 -0.88788 -1.31365 0.87176 0.12501 0.33324 -0.51323 0.46680 -0.16556 0.45796 0.02750 0.17566 -0.45549 -0.41015 0.19948 0.13947 -0.31702 0.05350 0.12317 0.29854 0.23273 0.26512 -0.00281 -0.09669 -0.03986 -0.08992 0.19748 -0.04082 0.06786 0.05321 -0.06653 -0.03235 0.03649 -0.02249 0.12853 0.08763 0.30078 0.00010 -0.00968 -0.00148 -0.16183 -0.10860 0.03320 -0.03848 -0.04987 0.01842 0.03085 0.03451 -0.00742 -0.00965 0.00146 -0.00093 0.00429 -0.00232 0.03716 -0.01012 -0.01129 -0.00279 0.00412 -0.00011 -0.00135 0.00377 0.03090 -0.01107 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 -0.8469 -1.9908 -1.6379 2.7135 -155.2442 -146.9832 -159.4048 7.2236 -3.1653 -13.5536 -1.3668 6.8942 -5.5274 7.2236 -3.1653 -13.5536 81.4404 -35.5946 -14.3223 -0.8641 5.3173 -0.7323 3.3554 -48.4816 -7.2266 -15.4482 -7376.5488 -3221.1826 -1306.8437 158.6074 -126.8653 158.3831 -17.7338 7.8196 -30.0201 -1789.4688 -1553.0939 -784.4812 -83.1790 40.2506 57.7218 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2469999999998 AuxInfo=1/0/N:17,18,27,26,24,25,20,23,11,8,19,16,10,12,13,9,15,22,21,7,6,14,5,4,1,3,2/E:(1,2)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.3,25.1/rA:53O1OONNCCCC3CCC3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s7;s8;s9s11;s6;s1s5s7;s5s13;s9;s10;s10;s12;s13;s2s16;s3s19s21;s15;s20;s23s24;s2;s3;s6;s7;s8;s8;s10;s11;s11;s16;s5;s17;s17;s17;s18;s18;s18;s19;s20;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3088785 0.1439866 0.1186839 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= 312 312 312 312 312 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 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= 23005 NPrTT= 117048 LenC2= 20052 LenP2D= 62162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 2.49D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 312 312 312 312 312 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1187.03198339338 -1187.06958419681 -0.037600803435 -1187.32874453223 -0.259160335415 -1186.44809537225 0.880649159974 -1187.43449775923 -0.986402386980 -1187.50757222800 -0.073074468763 -1187.51063979947 -0.003067571476 -1187.51089787622 -0.000258076748 -1187.51100989433 -0.000112018106 -1187.51101300235 -0.000003108025 -1187.51084550839 0.000167493963 -1187.51084605403 -0.000000545645 -1187.51084628367 -0.000000229640 -1187.51084674702 -0.000000463346 -1187.51084680479 -0.000000057775 -1187.51084680857 -0.000000003780 -1187.51084680866 -0.000000000088 -1187.51084680870 -0.000000000035 -1187.51084680881 -0.000000000118 -1187.51084681 19 1.183329886725e+03 -8.029834416623e+03 3.028092668111e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1369365194. IVT= 334216 IEndB= 334216 NGot= 4160749568 MDV= 2808233347 LenX= 2808233347 LenY= 2808129222 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= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.33206766e-01 -7.83227631e-01 -6.44397460e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016414155 0.025055963 0.038285459 0.026486302 -0.021789004 -0.022982748 0.021318402 -0.000039683 0.035893523 0.005540680 0.004374415 -0.007983522 0.000624712 -0.011375581 -0.003415723 -0.003576894 -0.002986064 -0.008005617 -0.003174053 -0.006643578 -0.005284574 0.001902628 0.003960620 -0.006062137 0.000031528 -0.003106048 0.004923735 -0.011634891 -0.003678452 0.000449435 0.002069281 0.003969107 -0.000898935 -0.003665349 0.005794578 0.002449392 0.008228295 0.009201614 -0.011387335 -0.011176418 -0.001432492 -0.018677975 -0.000745381 -0.000230102 0.007643900 -0.010160082 0.000317709 -0.001649561 -0.005411686 0.000145859 0.005426136 -0.005806392 -0.000089819 -0.006824149 -0.006299940 0.003586476 -0.004759066 0.002050140 0.003774894 -0.000289700 -0.020711309 -0.001005986 -0.001802872 -0.009597777 0.014636789 -0.006812338 -0.005572233 -0.005971361 0.005458134 -0.002151000 -0.007807942 -0.013461473 -0.002310969 -0.008793978 0.008032296 0.002158572 -0.005789778 0.014020932 0.011531153 -0.000456920 -0.009966610 -0.002566039 -0.002381900 -0.007574869 0.003181174 0.002710373 0.001070339 -0.005993154 0.002072270 0.002299960 0.002278907 -0.004071145 -0.006350001 0.004189263 -0.008985522 -0.001297072 -0.002988224 0.004022900 0.006322234 0.004620571 0.006322159 -0.000659456 -0.001891428 -0.005797343 0.000156912 0.005356488 0.001694064 0.006487583 0.000829832 0.007323787 0.001646730 -0.006218754 -0.001344796 -0.000648096 0.003099788 -0.001754059 0.006785161 0.001107279 0.007896023 -0.000465698 -0.007558554 -0.000722930 0.001714960 0.005448626 -0.000338361 -0.002860881 0.003250426 0.004340677 0.001395274 0.001870622 0.004225637 -0.004865820 -0.000972101 0.001002192 0.006694070 -0.001406023 -0.004190685 -0.004470196 -0.001673039 -0.005795503 0.002479179 -0.008805497 -0.002663468 0.004493205 0.001532966 0.004841008 0.007658312 0.003713103 -0.003786544 -0.002833486 0.003470554 0.000428672 0.004786687 -0.000895925 0.007244943 -0.007276790 0.000657667 -0.005913686 -0.007006848 0.038285459 0.008300462 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1187.53663774268 -1187.53677571418 -0.000137971494 -1187.53677435643 0.000001357751 -1187.53676907102 0.000005285412 -1187.53676921873 -0.000000147711 -1187.53676937547 -0.000000156742 -1187.53677010397 -0.000000728498 -1187.53677029585 -0.000000191884 -1187.53677029621 -0.000000000360 -1187.53677029667 -0.000000000459 -1187.53677029677 -0.000000000098 -1187.53677030 11 1.181630785939e+03 -7.972091301604e+03 3.000325308817e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1369365194. IVT= 334216 IEndB= 334216 NGot= 4160749568 MDV= 2808233347 LenX= 2808233347 LenY= 2808129222 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= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.776519 -18.776261 -18.735180 -14.037902 -13.995922 -10.000812 -9.960767 -9.954062 -9.953205 -9.946329 -9.936963 -9.936690 -9.934663 -9.925323 -9.923280 -9.919162 -9.918432 -9.915905 -9.914184 -9.910728 -9.909745 -9.898864 -9.898517 -9.898478 -9.893968 -9.876509 -9.872146 -0.958340 -0.949746 -0.938642 -0.867578 -0.847377 -0.783051 -0.774355 -0.727787 -0.719898 -0.695674 -0.685255 -0.678409 -0.661726 -0.643341 -0.623085 -0.620429 -0.606367 -0.591212 -0.569642 -0.560568 -0.549866 -0.544667 -0.524617 -0.511550 -0.500095 -0.484039 -0.463803 -0.456774 -0.441418 -0.438341 -0.423975 -0.423840 -0.420988 -0.408187 -0.405962 -0.396960 -0.396480 -0.395517 -0.386746 -0.382088 -0.379427 -0.374985 -0.373939 -0.363755 -0.360901 -0.355285 -0.348139 -0.338947 -0.335889 -0.332941 -0.331399 -0.327097 -0.325787 -0.321854 -0.316696 -0.305714 -0.296994 -0.290290 -0.289104 -0.283174 -0.278857 -0.275114 -0.261845 -0.244064 -0.235102 -0.221600 -0.211826 -0.203784 -0.202951 -0.191514 -0.161236 -0.058272 -0.051636 -0.033860 -0.028674 -0.019146 0.036090 0.059874 0.062618 0.073043 0.080017 0.084968 0.093504 0.097205 0.101182 0.105421 0.111601 0.116707 0.117789 0.119490 0.125341 0.126235 0.130323 0.133582 0.137407 0.143944 0.145737 0.150345 0.153405 0.162293 0.162654 0.166135 0.167976 0.170752 0.176711 0.178312 0.180312 0.180643 0.186195 0.187718 0.193579 0.196513 0.199682 0.202944 0.211635 0.213246 0.218057 0.223099 0.223891 0.229855 0.230939 0.238303 0.242051 0.245638 0.256998 0.259543 0.263001 0.268852 0.270651 0.274627 0.279561 0.284856 0.287937 0.294050 0.299518 0.306790 0.311426 0.314700 0.318691 0.326524 0.329741 0.335580 0.336670 0.342101 0.349893 0.352358 0.358560 0.360709 0.362340 0.369671 0.373234 0.378831 0.383241 0.386477 0.391501 0.401557 0.405996 0.408167 0.410513 0.413032 0.425779 0.435548 0.436999 0.441761 0.450260 0.457972 0.460879 0.464180 0.474222 0.479130 0.482473 0.487831 0.494248 0.498249 0.506017 0.516922 0.523881 0.534979 0.546647 0.554643 0.561870 0.574153 0.584405 0.590272 0.595474 0.607969 0.612961 0.618796 0.622052 0.632329 0.643042 0.655247 0.669978 0.680950 0.696989 0.704108 0.712677 0.719833 0.737183 0.752002 0.761699 0.773865 0.812332 0.831401 0.837611 0.845006 0.850376 0.858165 0.867581 0.877455 0.882069 0.884533 0.896170 0.900818 0.907329 0.916029 0.923817 0.932397 0.945887 0.951459 0.968439 0.974887 0.976946 0.982975 0.999906 1.007048 1.010539 1.020306 1.032964 1.050291 1.064323 1.072711 1.084290 1.089065 1.109807 1.112559 1.122414 1.129270 1.132717 1.135997 1.142608 1.150458 1.152745 1.158696 1.179585 1.187522 1.197891 1.202412 1.204044 1.210094 1.213685 1.228571 1.259830 1.264854 1.311222 1.316187 1.354314 1.374921 1.387607 1.443520 1.474647 1.506221 1.545311 1.597139 1.671669 1.734093 1.776790 1.787332 22.296788 22.392188 22.458138 22.517556 22.538264 22.538887 22.555364 22.574785 22.581451 22.587264 22.616789 22.652460 22.664364 22.669509 22.677503 22.687004 22.698285 22.722242 22.739567 22.749183 22.778667 22.823054 31.548602 31.585758 41.557537 41.572556 41.595530 29.117529 29.117563 29.116997 22.043491 22.048009 15.956317 15.954503 15.955347 15.955229 15.956954 15.958523 15.958551 15.957399 15.953263 15.957659 15.955540 15.954444 15.954240 15.955725 15.954470 15.953459 15.952487 15.958611 15.953028 15.955835 15.956706 15.956628 2.435424 2.417328 2.618184 1.971848 1.782022 1.593520 1.563855 1.435006 1.490126 1.636824 1.696951 1.698017 1.614308 1.530136 1.616905 1.603772 1.384528 1.690678 1.550172 1.549902 1.507208 1.468922 1.534083 1.316467 1.469510 1.395289 1.507207 1.414913 1.341118 1.496703 1.324959 1.320194 1.263905 1.290617 1.285941 1.226213 1.326463 1.247344 1.125283 1.242514 1.318461 1.194824 1.214156 1.333263 1.382140 1.929312 1.194192 1.277122 1.414414 1.201052 1.313646 1.228403 1.268768 1.255747 1.382299 1.520739 1.636815 1.426440 1.540593 1.270125 1.227186 1.792165 1.587830 1.857176 1.337672 1.718126 2.268582 1.733086 1.874556 1.699481 1.964154 1.678306 1.437042 1.470168 1.675269 1.993626 1.951478 1.915181 1.316432 1.565965 1.449628 1.423187 1.382699 1.555957 1.157501 1.278477 1.341064 1.425004 1.144084 1.402268 1.137599 1.207405 1.158939 1.197262 1.342869 1.084498 1.319501 1.491311 1.435443 1.083848 1.328138 1.350450 1.236283 1.644134 1.359945 1.426262 1.468328 1.187471 1.721624 1.379297 1.441184 1.401860 1.673142 1.472782 1.444504 1.391397 1.580021 1.885054 1.378285 1.467382 1.288854 1.441189 1.553986 1.392331 1.468452 1.547432 1.465635 1.595764 1.632969 1.687493 1.479189 1.404097 1.766568 1.522294 1.784294 1.973086 1.965172 1.739110 1.618108 1.568310 1.887837 1.518735 1.719585 1.618936 1.649703 1.922751 1.873688 1.676447 1.874473 1.966777 1.853960 2.045611 2.211370 2.071278 1.862997 2.313986 2.297328 1.870690 2.200636 1.945732 2.173560 1.995158 1.994265 2.105271 1.853840 1.814328 2.004852 2.167931 2.237887 2.161883 2.111022 2.103348 2.152117 2.093158 2.346550 2.266478 2.032649 1.872834 2.220100 1.966092 2.125388 1.960035 2.076853 2.058141 2.713287 2.965955 2.459959 2.503364 2.809272 2.157054 2.389428 2.307808 2.231093 2.188547 2.526096 2.170520 2.458534 2.243146 2.287592 2.318643 2.466508 2.431005 2.504113 2.383735 2.584939 2.650405 2.580785 2.716338 2.649207 2.896851 2.738193 2.777238 2.798162 2.800720 2.851321 2.744567 2.755531 2.744376 2.715054 2.792125 2.848031 2.565656 2.763067 2.928802 2.894995 2.893535 2.869971 2.878861 2.902699 2.916080 2.721344 2.698370 2.802804 2.824617 2.718587 2.809327 2.810881 2.806502 2.675229 2.628299 2.704829 2.714047 2.714198 2.958469 2.716445 2.729016 2.855549 2.689895 2.855448 2.771541 2.887877 2.940412 2.817096 3.082793 2.863253 2.760065 2.859403 2.926871 3.044467 3.022334 2.953967 3.057331 3.302245 3.964209 4.255350 5.392647 5.345084 5.207110 57.407979 57.405455 57.409439 57.391524 57.406464 57.392991 57.409573 57.407655 57.406858 57.406296 57.405686 57.399656 57.394380 57.396452 57.400384 57.394718 57.382496 57.404800 57.399300 57.391854 57.388638 57.388963 80.072893 80.070993 105.842634 105.839896 105.840429 1.181630785939D+03 PT7662.600S 2017-05-17T23:25:09.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13245 0.85921 0.96918 0.85063 1.04386 1.22609 1.13260 0.34762 0.35346 0.29850 1.13214 0.85962 0.92864 0.88735 1.27260 1.12343 1.09696 0.41129 0.27144 0.28959 1.13214 0.85962 0.92877 0.88683 0.98047 1.37378 1.13933 0.13516 0.46606 0.36836 1.15929 0.83086 0.82067 0.76435 1.09723 0.90776 1.04124 0.26526 0.00681 0.16560 1.15909 0.83102 0.82223 0.74400 1.17394 0.98137 0.99188 0.46804 0.06479 0.16846 1.17427 0.81381 0.71912 0.72147 0.85612 0.82917 0.94490 0.08956 0.07710 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0.74715 0.56290 0.91710 0.93442 0.79908 0.12550 0.23217 0.24292 1.17436 0.81398 0.75386 0.55967 0.78062 0.90918 0.94047 0.22466 0.09582 0.21614 1.17431 0.81383 0.76552 0.30834 0.89311 0.83709 0.85824 0.00393 -0.04872 0.18897 1.17432 0.81380 0.76629 0.31611 0.80059 0.96240 0.82424 -0.00444 -0.00652 0.17342 1.17429 0.81401 0.74604 0.55813 0.80080 0.91068 0.93954 0.23882 0.08765 0.18697 1.17434 0.81412 0.75148 0.52342 0.78893 0.91793 0.93001 0.22035 0.10126 0.04227 1.17438 0.81409 0.75570 0.52923 0.77620 0.92570 0.92463 0.22536 0.13025 -0.02689 1.17431 0.81432 0.74850 0.67014 0.97538 0.92508 0.75840 0.19670 0.17608 0.09203 1.17431 0.81432 0.74851 0.67015 0.84190 0.97232 0.84470 0.13345 0.18936 0.14318 0.51936 0.22671 0.51637 0.23921 0.52053 0.24344 0.52017 0.24632 0.52357 0.23588 0.51441 0.22393 0.51639 0.26110 0.51626 0.21070 0.49362 0.19015 0.51436 0.27365 0.51501 0.26849 0.51722 0.25166 0.51605 0.28583 0.51543 0.27394 0.51196 0.24027 0.51646 0.22230 0.52000 0.23248 0.51886 0.24173 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13251 0.85916 0.97150 0.86528 1.06360 1.20342 1.10945 0.37502 0.36231 0.30325 1.13234 0.85941 0.94050 0.91733 1.24790 1.12464 1.05205 0.39814 0.33558 0.29347 1.13233 0.85941 0.94068 0.91642 0.95119 1.32996 1.14382 0.16960 0.46179 0.39427 1.15935 0.83085 0.82152 0.77510 1.07159 0.89798 1.04850 0.26024 0.02417 0.19540 1.15914 0.83102 0.82053 0.76299 1.14683 0.97134 1.00518 0.44502 0.07914 0.20049 1.17431 0.81383 0.71883 0.72729 0.84827 0.82447 0.93626 0.09308 0.08325 0.25152 1.17438 0.81395 0.73082 0.61984 0.86129 0.93953 0.79353 0.05104 0.19251 -0.00857 1.17433 0.81412 0.73111 0.65060 0.88047 0.83849 0.90913 0.15523 0.15437 0.19042 1.17436 0.81376 0.74624 0.45478 0.87841 0.91786 0.79201 -0.03781 -0.21361 0.14537 1.17436 0.81406 0.72595 0.55800 0.83105 0.91163 0.86179 0.02388 0.13547 -0.00315 1.17422 0.81415 0.71886 0.67705 0.88617 0.88491 0.91842 0.14444 0.16653 0.18269 1.17437 0.81384 0.74897 0.44628 0.89985 0.90274 0.78514 -0.13131 -0.17035 0.15626 1.17433 0.81381 0.75173 0.38280 0.80231 0.89530 0.90426 0.17723 -0.08489 -0.29920 1.17459 0.81387 0.79208 0.28862 0.76016 0.82721 0.87490 0.16099 0.11992 0.14037 1.17434 0.81383 0.75717 0.37971 0.82373 0.87206 0.88599 0.13138 -0.05171 -0.09648 1.17432 0.81389 0.74473 0.59439 0.89553 0.94704 0.79430 0.11585 0.23428 0.25172 1.17425 0.81429 0.72302 0.70960 0.90550 0.91902 0.88161 0.20044 0.23420 0.15217 1.17425 0.81427 0.72360 0.70458 0.90759 0.89488 0.90111 0.21454 0.19896 0.19587 1.17434 0.81394 0.74609 0.58725 0.91212 0.92708 0.79214 0.12696 0.23696 0.24371 1.17439 0.81400 0.75284 0.57306 0.77770 0.90101 0.93574 0.22071 0.09509 0.21122 1.17440 0.81389 0.76171 0.36652 0.88505 0.80500 0.85394 -0.03263 -0.03177 0.19852 1.17441 0.81388 0.76247 0.36606 0.77740 0.94234 0.82239 -0.01121 -0.02610 0.19043 1.17435 0.81402 0.74698 0.57076 0.79108 0.89948 0.93555 0.23372 0.08221 0.17847 1.17439 0.81415 0.75181 0.54008 0.78199 0.90808 0.92097 0.22353 0.10732 0.03808 1.17442 0.81414 0.75539 0.54608 0.77313 0.91602 0.91403 0.22958 0.12624 -0.02498 1.17438 0.81431 0.74643 0.69503 0.94178 0.96364 0.72011 0.19795 0.19505 0.08123 1.17438 0.81431 0.74649 0.69536 0.81735 0.95813 0.85051 0.13244 0.19104 0.15069 0.51463 0.23765 0.51382 0.25923 0.51689 0.25045 0.51562 0.25680 0.51760 0.25167 0.50879 0.22960 0.51178 0.26790 0.51137 0.21612 0.48865 0.19592 0.50937 0.27684 0.51066 0.27705 0.51264 0.25806 0.51040 0.29326 0.51114 0.27543 0.50796 0.24413 0.51181 0.22960 0.51601 0.24323 0.51400 0.24486 0.51539 0.25319 0.51535 0.25398 0.51293 0.26824 0.50965 0.23689 0.51427 0.25816 0.51421 0.25761 0.51285 0.26661 0.50961 0.23715 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 O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.245486 -0.301355 -0.299479 -0.084693 -0.421675 -0.471116 -0.168305 -0.498266 0.328626 -0.033047 -0.567441 0.374217 0.482329 0.047284 0.309980 -0.566045 -0.714101 -0.729653 -0.560581 -0.455772 0.205357 0.187919 -0.426618 -0.260395 -0.224054 -0.529903 -0.530710 0.247725 0.226950 0.232663 0.227578 0.230730 0.261617 0.220321 0.272509 0.315433 0.213783 0.212298 0.229295 0.196338 0.213437 0.247905 0.258591 0.240761 0.241136 0.231421 0.230670 0.218827 0.253456 0.227578 0.228177 0.220538 0.253246 0.00000 5.58432222e-03 -9.88280423e-01 -6.65840546e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0142 -2.5120 -1.6924 3.0289 -150.4632 -151.0272 -160.3052 3.8603 0.0206 -13.6797 3.4686 2.9047 -6.3733 3.8603 0.0206 -13.6797 121.1978 -42.2008 -13.4446 -9.6889 -29.9228 4.2320 13.7202 -53.9363 -9.4992 -16.4801 -7567.8662 -3168.8517 -1338.6213 48.3589 -129.1512 248.0257 -18.2937 -19.8397 -37.1091 -1877.0304 -1624.0428 -784.7144 -87.3418 29.9235 86.2219 0 -1187.5367703 8.979E-9 9.948E-5 2.5788409,2.1595567,-4.7383976,2.8700707,0.0152864,-10.1705432 C01 [X(C22H26N2O3)] 0.0055843 -0.9882804 -0.6658405 @ 0.000166694 0.000002191 -0.000005940 0.000182958 -0.000302015 -0.000067924 0.000328163 0.000108497 0.000180193 -0.000150373 -0.000024741 -0.000063542 -0.000161222 -0.000366537 -0.000209693 -0.000092258 -0.000115197 -0.000074140 0.000271071 0.000038313 -0.000135551 0.000053059 0.000184066 -0.000123198 0.000149487 -0.000061686 0.000098686 -0.000101925 -0.000068119 0.000067119 0.000041994 0.000002974 -0.000058474 -0.000099450 0.000001187 -0.000051637 0.000046900 0.000065693 -0.000120951 -0.000424515 0.000073436 0.000200394 0.000125762 0.000139956 0.000230568 0.000067785 0.000020612 0.000022039 -0.000011388 -0.000075411 0.000133705 -0.000105978 -0.000167341 -0.000156996 0.000049733 -0.000037825 0.000010570 -0.000056416 -0.000088175 0.000065408 -0.000215845 0.000244977 0.000035567 -0.000307536 -0.000007954 -0.000188861 -0.000005975 -0.000082230 -0.000043568 0.000018885 0.000003696 -0.000038526 0.000000893 0.000083575 0.000019827 0.000024195 0.000038949 0.000035473 -0.000038006 -0.000037019 -0.000010926 -0.000018919 0.000027183 0.000048573 -0.000024012 0.000034049 0.000009138 0.000006835 -0.000035573 0.000015431 0.000007894 -0.000046056 0.000075097 0.000036341 0.000006067 0.000010652 0.000016187 0.000013550 0.000015217 -0.000011997 -0.000021164 0.000020610 0.000012761 0.000015200 -0.000002194 0.000049998 0.000096016 0.000049554 0.000029246 0.000002047 -0.000047950 0.000048235 0.000001796 -0.000031315 0.000010876 0.000055167 -0.000030857 0.000033115 0.000052495 -0.000014610 0.000045086 0.000055375 0.000081320 0.000017914 0.000071606 0.000061907 0.000020641 -0.000018913 -0.000002717 0.000000299 0.000025088 -0.000006333 0.000006238 0.000031872 0.000002168 0.000001185 0.000017340 0.000024720 0.000020150 -0.000000209 0.000018380 -0.000008459 -0.000011117 0.000007978 -0.000012678 0.000016237 -0.000005490 -0.000014558 0.000037121 -0.000023344 -0.000032340 -0.000007152 0.000000563 0.000014967 0.000010793 -0.000012907 -0.000011694 -0.000002689 -0.000013212 340.2469999999998 AuxInfo=1/0/N:17,18,27,26,24,25,20,23,11,8,19,16,10,12,13,9,15,22,21,7,6,14,5,4,1,3,2/E:(1,2)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.3,25.1/rA:53O1OONNCCCC3CCC3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s7;s8;s9s11;s6;s1s5s7;s5s13;s9;s10;s10;s12;s13;s2s16;s3s19s21;s15;s20;s23s24;s2;s3;s6;s7;s8;s8;s10;s11;s11;s16;s5;s17;s17;s17;s18;s18;s18;s19;s20;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000053200 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H26N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.2469999999998 0 1 AuxInfo=1/0/N:17,18,27,26,24,25,20,23,11,8,19,16,10,12,13,9,15,22,21,7,6,14,5,4,1,3,2/E:(1,2)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.3,25.1/rA:53O1OONNCCCC3CCC3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s7;s8;s9s11;s6;s1s5s7;s5s13;s9;s10;s10;s12;s13;s2s16;s3s19s21;s15;s20;s23s24;s2;s3;s6;s7;s8;s8;s10;s11;s11;s16;s5;s17;s17;s17;s18;s18;s18;s19;s20;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5898.inp" -scrdir="/scratch/" chk=000053200-Freq.chk nprocshared=8 mem=31GB #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 000053200 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000497 0.000119 0.070710 0.021388 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.200928e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2602.5984523994 322 752 322 98 98 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 C22H26N2O3 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 0 340.2469999999998 AuxInfo=1/0/N:17,18,27,26,24,25,20,23,11,8,19,16,10,12,13,9,15,22,21,7,6,14,5,4,1,3,2/E:(1,2)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.3,25.1/rA:53O1OONNCCCC3CCC3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s7;s8;s9s11;s6;s1s5s7;s5s13;s9;s10;s10;s12;s13;s2s16;s3s19s21;s15;s20;s23s24;s2;s3;s6;s7;s8;s8;s10;s11;s11;s16;s5;s17;s17;s17;s18;s18;s18;s19;s20;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3088785 0.1439866 0.1186839 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= 23005 NPrTT= 117048 LenC2= 20052 LenP2D= 62162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 2.49D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 312 312 312 312 313 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1187.09145343718 -1187.07791158998 0.013541847205 -1187.34430143732 -0.266389847346 -1186.51244114041 0.831860296918 -1187.46821022367 -0.955769083263 -1187.53086792254 -0.062657698871 -1187.53622455219 -0.005356629647 -1187.53651038515 -0.000285832959 -1187.53661282939 -0.000102444241 -1187.53661776980 -0.000004940418 -1187.53680984410 -0.000192074299 -1187.53681003413 -0.000000190025 -1187.53681081619 -0.000000782057 -1187.53681127576 -0.000000459570 -1187.53681137256 -0.000000096804 -1187.53681137621 -0.000000003648 -1187.53681137679 -0.000000000583 -1187.53681137687 -0.000000000075 -1187.53681137687 -0.000000000006 -1187.53681138 19 1.181630628650e+03 -7.972091326647e+03 3.000325434221e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1369365730. IVT= 334752 IEndB= 334752 NGot= 4160749568 MDV= 2808232811 LenX= 2808232811 LenY= 2808128686 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= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 4160748712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1369046522. 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= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 5.52D+02 1.01D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 1.38D+02 2.25D+00. 159 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 4.59D-01 4.31D-02. 159 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 1.76D-04 1.07D-03. 101 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 2.82D-08 1.38D-05. 6 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 2.80D-12 9.20D-08. 3 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 2.19D-15 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 746 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.531 6.659 283.467 -10.722 -6.389 205.614 420.048 20.439 561.305 -34.337 -48.019 422.880 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6729.500S 2017-05-17T23:39:33.000+02:00 -18.77652 -18.77626 -18.73519 -14.03792 -13.99593 -10.00082 -9.96077 -9.95406 -9.95320 -9.94633 -9.93696 -9.93669 -9.93467 -9.92532 -9.92327 -9.91915 -9.91843 -9.91590 -9.91418 -9.91072 -9.90974 -9.89885 -9.89852 -9.89848 -9.89396 -9.87651 -9.87215 -0.95834 -0.94975 -0.93864 -0.86758 -0.84738 -0.78305 -0.77435 -0.72779 -0.71989 -0.69567 -0.68525 -0.67841 -0.66172 -0.64334 -0.62308 -0.62043 -0.60637 -0.59121 -0.56964 -0.56057 -0.54986 -0.54467 -0.52462 -0.51155 -0.50010 -0.48404 -0.46380 -0.45677 -0.44142 -0.43834 -0.42397 -0.42384 -0.42099 -0.40818 -0.40596 -0.39696 -0.39648 -0.39552 -0.38675 -0.38209 -0.37942 -0.37498 -0.37394 -0.36375 -0.36090 -0.35529 -0.34814 -0.33894 -0.33588 -0.33294 -0.33140 -0.32710 -0.32579 -0.32186 -0.31669 -0.30571 -0.29699 -0.29029 -0.28910 -0.28318 -0.27886 -0.27511 -0.26185 -0.24406 -0.23510 -0.22160 -0.21183 -0.20379 -0.20295 -0.19151 -0.16124 -0.05827 -0.05163 -0.03386 -0.02867 -0.01915 0.03609 0.05987 0.06262 0.07304 0.08002 0.08497 0.09351 0.09720 0.10118 0.10543 0.11160 0.11671 0.11780 0.11949 0.12535 0.12624 0.13032 0.13359 0.13741 0.14395 0.14574 0.15036 0.15340 0.16229 0.16266 0.16614 0.16798 0.17076 0.17671 0.17832 0.18033 0.18064 0.18620 0.18773 0.19359 0.19651 0.19969 0.20295 0.21164 0.21328 0.21807 0.22312 0.22389 0.22986 0.23095 0.23833 0.24205 0.24564 0.25700 0.25954 0.26303 0.26885 0.27065 0.27466 0.27958 0.28491 0.28794 0.29405 0.29954 0.30680 0.31142 0.31471 0.31872 0.32652 0.32976 0.33559 0.33672 0.34211 0.34991 0.35236 0.35856 0.36073 0.36236 0.36967 0.37326 0.37884 0.38325 0.38650 0.39150 0.40157 0.40601 0.40819 0.41051 0.41305 0.42579 0.43555 0.43701 0.44175 0.45027 0.45796 0.46090 0.46420 0.47425 0.47913 0.48249 0.48781 0.49429 0.49827 0.50602 0.51693 0.52388 0.53498 0.54664 0.55466 0.56188 0.57416 0.58442 0.59027 0.59548 0.60798 0.61297 0.61880 0.62206 0.63234 0.64304 0.65524 0.66997 0.68094 0.69700 0.70410 0.71266 0.71983 0.73715 0.75200 0.76169 0.77389 0.81231 0.83142 0.83761 0.84501 0.85038 0.85817 0.86758 0.87746 0.88207 0.88452 0.89616 0.90081 0.90733 0.91603 0.92383 0.93239 0.94590 0.95146 0.96843 0.97489 0.97696 0.98299 0.99991 1.00703 1.01057 1.02033 1.03296 1.05029 1.06434 1.07271 1.08430 1.08907 1.10980 1.11258 1.12242 1.12930 1.13273 1.13600 1.14262 1.15046 1.15274 1.15872 1.17958 1.18752 1.19789 1.20241 1.20407 1.21010 1.21369 1.22858 1.25983 1.26488 1.31121 1.31619 1.35433 1.37493 1.38762 1.44352 1.47465 1.50623 1.54534 1.59710 1.67165 1.73409 1.77679 1.78731 22.29679 22.39219 22.45813 22.51756 22.53827 22.53889 22.55537 22.57479 22.58146 22.58726 22.61679 22.65246 22.66437 22.66951 22.67750 22.68701 22.69829 22.72225 22.73957 22.74918 22.77867 22.82306 31.54859 31.58575 41.55754 41.57256 41.59552 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 O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.245595 -0.301359 -0.299450 -0.084867 -0.421835 -0.471009 -0.168492 -0.498216 0.328745 -0.032923 -0.567419 0.374090 0.482249 0.047750 0.309806 -0.566013 -0.714099 -0.729738 -0.560449 -0.455768 0.205367 0.187680 -0.426378 -0.260379 -0.224033 -0.529905 -0.530688 0.247721 0.226930 0.232629 0.227588 0.230733 0.261609 0.220308 0.272557 0.315444 0.213772 0.212290 0.229293 0.196358 0.213452 0.247927 0.258572 0.240759 0.241090 0.231416 0.230667 0.218826 0.253455 0.227580 0.228175 0.220540 0.253237 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N N C C C C C C C C C C C C C C C C C C C C C C -0.245595 -0.301359 -0.299450 -0.084867 -0.106391 -0.223288 0.058438 -0.037999 0.328745 0.197810 -0.085502 0.374090 0.482249 0.047750 0.309806 -0.293456 -0.058744 -0.072001 -0.301877 -0.215009 0.205367 0.187680 -0.185288 -0.028963 0.006634 0.169956 0.171264 0.00000 -6.15278770e-02 9.69345251e-01 -6.90196256e-01 2.83530806e+02 6.65862325e+00 2.83467138e+02 -1.07221022e+01 -6.38913390e+00 2.05613838e+02 -10.5214 -4.8975 0.0005 0.0006 0.0007 3.1538 25.0357 38.7019 49.9855 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 24.9314 38.6959 49.9805 55.4962 63.3620 76.9185 99.9935 105.0301 117.9054 127.3372 143.6459 156.2388 161.6204 168.9509 189.3748 197.4888 208.2261 233.5865 248.2068 252.3461 258.6091 275.6822 293.7955 309.4274 330.8731 342.4781 360.3727 368.9009 388.6279 397.0502 407.2792 433.4475 449.7012 487.8883 494.2652 499.5768 505.3388 528.6156 556.7691 568.6081 598.2973 624.4701 639.0468 650.7778 674.9520 700.2198 708.2298 718.2328 744.2574 746.6051 763.2233 804.7844 811.1172 844.4565 857.4479 866.2221 879.6041 888.3581 900.2546 901.1904 914.4300 920.6232 941.9216 947.3878 950.8232 960.1956 961.4487 965.6467 985.4081 1031.2977 1043.9332 1064.0055 1093.1685 1112.7595 1113.5536 1115.0295 1120.1820 1120.5913 1140.2615 1147.2710 1149.9917 1159.9083 1170.9731 1172.7944 1174.1920 1201.7562 1211.2605 1228.5993 1231.1633 1246.3122 1255.7158 1262.8016 1268.2124 1300.8067 1304.9006 1313.4418 1322.4188 1336.5215 1339.2053 1351.1027 1364.3762 1369.0763 1371.6391 1376.6818 1385.1114 1393.2378 1409.3314 1423.3406 1442.1692 1456.9111 1457.8148 1458.1631 1460.0718 1464.3170 1466.1346 1469.5733 1477.2010 1477.5537 1484.9178 1487.6377 1490.6037 1492.2498 1562.0362 1589.6228 1608.7923 1613.3597 1614.7247 2938.7883 2966.6984 2967.3086 2968.2447 2970.6610 2972.1065 2978.5704 3009.2267 3023.5906 3025.8164 3051.7600 3059.1626 3064.1685 3067.1326 3070.8213 3072.5586 3084.7370 3117.3696 3118.7895 3122.7260 3127.5135 3138.4789 3144.1383 3145.8467 3166.9786 3499.0782 4.9116 4.4347 4.2400 2.6997 3.7100 4.1739 5.2758 2.7810 3.7591 3.9727 2.5932 1.8939 1.7226 1.1704 3.5527 1.1366 3.7867 2.5181 1.8125 2.6670 3.6269 4.7959 2.4804 3.7834 3.7288 4.5198 3.0371 4.7512 5.0974 4.2800 3.1538 3.6437 2.9166 4.9333 4.0685 4.6629 3.6909 4.3053 3.7753 3.6477 1.6632 4.9985 4.9229 6.3301 5.1995 3.7204 3.8791 4.6382 3.5600 3.7415 1.3923 3.4572 3.1911 2.3314 2.4374 2.7803 2.1156 1.6551 2.3956 3.9529 1.5971 1.3031 2.3453 1.9365 2.5730 2.6059 2.5405 1.9605 1.3292 2.6107 2.1327 4.2211 3.1519 1.9758 1.2461 1.2505 2.3663 2.2154 2.1128 1.9209 1.4911 1.5686 1.9034 2.0912 1.0930 1.3849 2.1538 1.6276 1.9299 1.5329 1.4470 1.5330 3.4852 1.4495 1.5054 1.6335 1.7853 1.8122 1.7719 1.4668 1.6407 1.9542 1.4988 2.4909 2.6755 1.2142 2.2469 1.1749 1.3162 1.0674 1.3273 1.7807 1.0988 1.0694 1.0986 1.0508 1.0506 1.0557 2.8115 1.0536 1.0691 2.6694 8.5758 7.2886 5.1943 5.9161 6.8805 1.0831 1.0367 1.0619 1.0311 1.0313 1.0362 1.0638 1.0828 1.0977 1.0864 1.1018 1.0988 1.1035 1.1033 1.0984 1.0987 1.0991 1.1027 1.1028 1.0871 1.0894 1.0913 1.0909 1.0931 1.1005 1.0754 0.0018 0.0039 0.0062 0.0049 0.0088 0.0145 0.0311 0.0181 0.0308 0.0380 0.0315 0.0272 0.0265 0.0197 0.0751 0.0261 0.0967 0.0809 0.0658 0.1001 0.1429 0.2148 0.1261 0.2134 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6.6102 3.0778 8.1599 1.7172 18.1297 26.8793 21.3217 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.19 -0.06 0.04 -0.04 0.02 -0.15 -0.04 0.05 -0.03 -0.02 -0.03 0.03 0.06 -0.06 0.05 -0.01 -0.02 0.05 0.06 -0.01 -0.01 -0.04 -0.03 0.08 -0.01 0.00 0.04 0.04 0.02 -0.09 -0.02 0.01 0.13 -0.02 0.01 0.09 -0.01 -0.02 0.06 0.11 -0.04 0.03 0.01 -0.04 0.06 -0.02 0.00 -0.03 0.12 0.01 -0.14 -0.01 0.06 -0.16 -0.03 0.03 0.07 -0.05 0.00 0.07 -0.03 0.02 -0.06 -0.03 0.03 0.00 -0.01 -0.03 0.07 -0.07 0.00 0.08 -0.05 -0.01 0.08 -0.09 0.10 -0.18 -0.01 -0.01 -0.09 -0.01 -0.01 0.05 0.10 -0.01 -0.03 -0.05 -0.03 0.08 -0.08 -0.05 0.09 0.00 0.02 -0.06 0.01 0.06 0.13 -0.03 -0.01 0.19 -0.01 -0.01 -0.07 0.09 -0.07 0.07 0.17 0.00 -0.17 0.10 0.04 -0.19 0.16 -0.03 -0.09 0.02 0.05 -0.19 -0.03 0.08 -0.20 -0.07 0.06 -0.12 -0.03 0.04 0.10 -0.07 0.01 0.07 0.01 -0.05 0.07 -0.11 0.02 0.09 -0.07 -0.01 0.09 -0.11 0.14 -0.17 -0.10 0.12 -0.15 -0.09 0.09 -0.26 -0.03 0.01 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