Gaussian 09 GINC-KIMIK2131 CBGUSER 000059984 EM64L-G09RevD.01 26-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 316.2255999999998 0 1 AuxInfo=1/0/N:15,25,13,21,12,18,23,24,19,22,7,8,11,9,10,20,6,16,17,14,5,4,2,3,1/E:(11,12)(14,15)/CRV:7.3,8.3,9.3,10.3,18.3,19.3,20.3,23.1/rA:57OO1ONNCCCCCCCCC3CC3C3CC3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s4s7;s4s8;s4;s11;s12;s1s2s5;s13;s5;s3s16;;s16;s3s18;s18;s17;s19;s22s23;s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s5;s18;s18;s20;s20;s19;s21;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5443.inp" -scrdir="/scratch/" chk=000059984.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 000059984 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 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 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 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 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 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 (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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 17 18 18 18 18 19 19 20 20 21 21 21 22 22 23 23 24 25 25 25 6 14 14 17 20 9 10 11 14 16 44 7 8 26 9 27 28 10 29 30 31 32 33 34 12 35 36 13 37 38 15 39 40 41 42 43 17 19 22 20 21 45 46 23 49 47 48 25 50 51 24 52 24 53 54 55 56 57 1.4219 1.374 1.225 1.3631 1.4259 1.4701 1.47 1.4627 1.3814 1.4136 1.0172 1.5261 1.5253 1.0981 1.5283 1.0956 1.0987 1.5282 1.0984 1.0967 1.0927 1.0978 1.098 1.0967 1.5277 1.0972 1.0979 1.5291 1.097 1.0936 1.5204 1.0963 1.0961 1.0947 1.0945 1.0947 1.3864 1.3869 1.395 1.5221 1.5262 1.0974 1.0972 1.3949 1.0799 1.0961 1.0979 1.5202 1.0962 1.0962 1.3948 1.0859 1.3947 1.0862 1.0861 1.0946 1.0947 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 6 17 9 9 10 14 14 16 1 1 1 7 7 8 6 6 6 9 9 27 6 6 6 10 10 29 4 4 4 7 7 31 4 4 4 8 8 33 4 4 4 12 12 35 11 11 11 13 13 37 12 12 12 15 15 39 1 1 2 13 13 13 41 41 42 5 5 17 3 3 16 20 20 20 21 21 45 16 16 23 3 3 3 18 18 47 18 18 18 25 25 50 17 17 24 19 19 24 22 22 23 21 21 21 55 55 56 1 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 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 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 14 20 10 11 11 16 44 44 7 8 26 8 26 26 9 27 28 27 28 28 10 29 30 29 30 30 7 31 32 31 32 32 8 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 15 39 40 39 40 40 2 5 5 41 42 43 42 43 43 17 19 19 16 22 22 21 45 46 45 46 46 23 49 49 18 47 48 47 48 48 25 50 51 50 51 51 24 52 52 24 53 53 23 54 54 55 56 57 56 57 57 116.4387 116.9991 111.2584 110.4652 110.4747 128.0108 116.3624 115.6269 109.9934 109.0099 108.97 110.2488 110.1125 108.4698 111.3013 111.3073 109.6861 108.7254 110.0132 105.6511 111.3407 109.781 109.747 110.0334 110.1226 105.6608 111.071 112.2303 111.2131 104.1965 109.8977 107.9666 111.069 110.8765 109.7943 109.5658 108.1305 107.2912 110.3289 109.4928 111.1015 108.6716 109.8479 107.318 111.1857 110.3374 112.0421 109.7946 105.4629 107.8558 111.5114 109.9601 109.8093 109.0719 109.1615 107.2232 123.1587 109.1 127.7413 111.078 110.2389 110.9974 108.0368 108.3152 108.0654 120.0698 118.7382 121.192 121.5343 119.064 119.4017 111.6704 109.2355 109.4232 110.2209 110.2971 105.8191 119.3999 125.1566 115.4434 108.849 109.0849 111.5782 110.0165 107.7297 109.5649 111.4943 109.8384 109.9267 109.2512 109.0046 107.2231 120.0035 122.5875 117.3818 120.0027 120.0798 119.9174 120.0001 120.041 119.9574 110.9893 111.0132 110.2639 108.3065 108.0832 108.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 14 14 14 6 6 20 20 17 17 17 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 16 16 44 44 14 14 44 44 1 1 1 8 8 8 26 26 26 1 1 1 7 7 7 26 26 26 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 4 4 4 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 5 5 19 19 5 5 17 17 3 3 16 16 21 21 21 45 45 45 46 46 46 20 20 20 45 45 45 46 46 46 16 16 49 49 18 18 18 50 50 50 51 51 51 17 17 52 52 19 19 53 53 1 1 1 1 1 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 6 6 6 14 14 17 17 20 20 20 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 22 22 22 22 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 25 24 24 24 24 24 24 24 24 7 8 26 2 5 16 22 18 47 48 7 31 32 7 31 32 8 33 34 8 33 34 12 35 36 12 35 36 1 2 1 2 17 19 17 19 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 4 31 32 4 31 32 4 31 32 4 33 34 4 33 34 4 33 34 13 37 38 13 37 38 13 37 38 15 39 40 15 39 40 15 39 40 41 42 43 41 42 43 41 42 43 3 22 3 22 23 49 23 49 24 52 24 52 3 47 48 3 47 48 3 47 48 25 50 51 25 50 51 25 50 51 24 53 24 53 55 56 57 55 56 57 55 56 57 23 54 23 54 22 54 22 54 59.7999 -179.2101 -60.9972 29.9943 -150.0374 -150.0126 30.0056 150.8088 -89.1358 32.055 58.971 175.1639 -63.7659 -177.949 -61.7561 59.3141 -58.9436 63.1313 -178.4862 177.9819 -59.9432 58.4393 57.8734 177.4317 -64.2044 -178.592 -59.0336 59.3302 179.9982 -0.0354 0.0088 179.9752 179.9903 0.0035 -0.0202 179.9929 172.8666 -65.6715 50.8858 52.6233 174.0852 -69.3575 -67.0259 54.436 170.9933 -173.453 -51.3554 64.3599 -52.6193 69.4783 -174.8064 68.0202 -169.8822 -54.1669 -55.9812 -177.024 67.512 -178.9364 60.0208 -55.4432 65.8098 -55.233 -170.697 55.9602 -66.8739 176.4915 -65.9913 171.1746 54.54 177.93 55.0959 -61.5387 179.1288 57.0556 -63.1341 59.0745 -62.9987 176.8116 -58.0571 179.8697 59.68 178.5457 57.4273 -60.3251 -59.0666 179.815 62.0626 56.8893 -64.2291 178.0185 -60.6811 179.5982 59.8937 60.9536 -58.7671 -178.4717 177.8131 58.0923 -61.6122 0.0187 -179.9995 -179.9948 -0.013 179.9984 -0.0583 0.0117 179.955 179.9982 1.9449 0.016 -178.0373 -179.3525 61.1706 -58.2124 -57.1734 -176.6503 63.9667 58.2422 -61.2347 179.3822 178.2362 -60.5132 57.2366 56.6249 177.8756 -64.3747 -59.8606 61.39 179.1398 -0.0133 179.89 -179.9621 -0.0588 60.1621 -60.3527 179.8999 -61.4298 178.0554 58.308 -178.3016 61.1836 -58.5638 -0.0179 -179.5635 178.135 -1.4106 0.0166 179.5626 -179.8869 -0.3409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 325 342 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 57 57 57 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= 115102 LenC2= 16816 LenP2D= 49947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.51D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 325 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00285 0.00321 0.00375 0.00413 0.00429 0.00492 0.00496 0.00505 0.00642 0.00732 0.00786 0.01019 0.01540 0.01666 0.01729 0.01786 0.01915 0.01938 0.02027 0.02157 0.02158 0.02158 0.02165 0.02181 0.02201 0.02246 0.02289 0.02353 0.03284 0.03579 0.03621 0.03632 0.03683 0.04185 0.04299 0.04531 0.04619 0.04863 0.04878 0.04903 0.04910 0.05029 0.05145 0.05448 0.05549 0.05554 0.05568 0.05615 0.05616 0.05625 0.05747 0.05973 0.06124 0.06562 0.07015 0.07825 0.07860 0.07942 0.08224 0.08318 0.08327 0.08409 0.08790 0.09092 0.09236 0.09462 0.09596 0.11244 0.12103 0.12174 0.12192 0.12246 0.12308 0.13006 0.13499 0.13777 0.15348 0.15930 0.15977 0.15994 0.15999 0.16000 0.16001 0.16002 0.16007 0.16025 0.16054 0.16170 0.16487 0.18895 0.20394 0.20953 0.21660 0.21877 0.21915 0.21997 0.22021 0.22513 0.22662 0.23269 0.24218 0.24759 0.25067 0.25191 0.26042 0.28315 0.28592 0.29002 0.29126 0.29521 0.29578 0.29754 0.30150 0.30320 0.30351 0.31031 0.33208 0.33645 0.33831 0.33859 0.33875 0.33891 0.33917 0.33922 0.33969 0.34002 0.34003 0.34015 0.34031 0.34059 0.34093 0.34100 0.34108 0.34127 0.34134 0.34258 0.34273 0.34279 0.34283 0.34296 0.34309 0.34403 0.34495 0.34556 0.34723 0.35241 0.35281 0.35310 0.35438 0.36200 0.37284 0.39186 0.41648 0.43002 0.44067 0.44828 0.45752 0.46501 0.46707 0.47274 0.48896 0.49900 0.52136 0.54248 0.92287 RFO step: Lambda=-1.68061547D-08. 1 2 0.00082910 0.00000034 0.00000013 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 2.82457 2.66247 2.37935 2.66509 2.78576 2.80584 2.80688 2.80813 2.61135 2.67530 1.93583 2.90652 2.89475 2.09356 2.91728 2.08743 2.08945 2.91777 2.08857 2.08909 2.08503 2.12311 2.12323 2.08926 2.91464 2.09433 2.12198 2.92243 2.09300 2.09443 2.91731 2.09673 2.09641 2.09098 2.08920 2.09053 2.70194 2.67188 2.66162 2.89114 2.92368 2.09186 2.09206 2.67312 2.06345 2.09758 2.09743 2.91710 2.09572 2.09598 2.67657 2.06692 2.66553 2.06932 2.06946 2.09006 2.09015 2.08827 2.02135 2.06151 1.93252 1.97362 1.95032 2.22426 2.04031 2.01856 1.92750 1.86092 1.87907 1.93661 1.91607 1.94223 1.91826 1.92165 1.90066 1.91780 1.90597 1.89923 1.91426 1.90474 1.92472 1.90693 1.92263 1.89023 1.93860 1.90415 1.93610 1.90423 1.90877 1.87049 1.93925 1.94370 1.89325 1.90637 1.90985 1.86988 1.98404 1.87118 1.94712 1.88886 1.90736 1.85993 1.95867 1.89228 1.93097 1.91960 1.89591 1.86413 1.96776 1.90972 1.90688 1.91062 1.91002 1.85545 2.17265 1.88362 2.22690 1.93778 1.94565 1.93659 1.88104 1.87788 1.88215 2.02296 2.17789 2.08233 1.99122 2.18524 2.10672 1.95299 1.90408 1.90296 1.91705 1.91690 1.86781 2.09035 2.07464 2.11819 1.87590 1.90634 1.90706 1.93857 1.93845 1.89711 1.96041 1.91046 1.91119 1.91089 1.91006 1.85801 2.08572 2.10603 2.09143 2.10610 2.08089 2.09620 2.09514 2.08587 2.10217 1.93772 1.93689 1.94322 1.87913 1.88211 1.88215 1.40864 -2.76898 -0.68312 0.05443 -3.09189 3.12931 -0.01062 3.14021 -1.03811 1.03508 1.03693 3.13667 -1.08990 -3.04215 -0.94241 1.11420 -1.04348 1.08603 3.13965 3.02269 -1.13099 0.92263 1.21598 -2.98053 -0.95041 -2.87261 -0.78594 1.24418 3.13356 -0.01295 0.00414 3.14082 -3.12624 0.01127 0.00331 3.14082 3.01578 -1.15245 0.92856 0.95607 3.07103 -1.13114 -1.19808 0.91688 2.99789 -3.05930 -0.97083 1.10352 -0.95958 1.12889 -3.07995 1.17948 -3.01524 -0.94089 -0.98894 -3.08863 1.15374 -3.10621 1.07728 -0.96353 1.09503 -1.00466 -3.04547 1.00054 -1.15053 3.09074 -1.08658 3.04553 1.00361 3.12216 0.97109 -1.07083 3.02051 0.89676 -1.14201 0.94391 -1.17984 3.06458 -1.07493 3.08450 1.04573 3.12985 0.99926 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0.00002 -0.00003 0.00007 0.00003 0.00005 0.00003 -0.00002 -0.00004 0.00001 0.00003 -0.00002 0.00001 0.00002 0.00003 -0.00002 -0.00003 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00004 0.00005 0.00003 -0.00002 -0.00002 0.00000 -0.00009 0.00004 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00005 0.00003 0.00005 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00003 0.00002 -0.00003 0.00007 -0.00003 0.00007 -0.00005 -0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00003 -0.00002 0.00003 0.00005 0.00000 -0.00001 -0.00005 -0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00061 0.00063 0.00067 -0.00019 -0.00027 0.00028 0.00024 -0.00014 -0.00013 -0.00014 0.00003 0.00005 0.00005 0.00026 0.00029 0.00029 -0.00006 -0.00008 -0.00003 -0.00020 -0.00022 -0.00017 0.00067 0.00068 0.00071 0.00085 0.00086 0.00090 -0.00024 -0.00032 -0.00006 -0.00014 0.00008 0.00006 -0.00010 -0.00012 -0.00016 -0.00014 -0.00019 -0.00014 -0.00012 -0.00017 -0.00027 -0.00025 -0.00030 0.00022 0.00021 0.00024 0.00010 0.00009 0.00012 0.00022 0.00021 0.00024 0.00012 0.00008 0.00010 0.00011 0.00008 0.00010 0.00010 0.00007 0.00009 -0.00004 -0.00006 -0.00003 -0.00005 -0.00007 -0.00005 -0.00002 -0.00004 -0.00002 0.00024 0.00022 0.00027 0.00022 0.00020 0.00025 0.00021 0.00019 0.00024 -0.00025 -0.00024 -0.00024 -0.00026 -0.00025 -0.00025 -0.00022 -0.00021 -0.00021 -0.00009 -0.00009 -0.00010 -0.00011 -0.00010 -0.00011 -0.00009 -0.00009 -0.00010 -0.00007 -0.00004 -0.00005 -0.00002 0.00006 0.00006 0.00004 0.00004 0.00004 0.00000 0.00001 -0.00003 0.00026 0.00023 0.00030 0.00029 0.00026 0.00033 0.00022 0.00019 0.00027 -0.00027 -0.00027 -0.00025 -0.00026 -0.00025 -0.00024 -0.00025 -0.00025 -0.00023 -0.00005 -0.00002 -0.00004 -0.00002 -0.00027 -0.00026 -0.00027 -0.00029 -0.00028 -0.00029 -0.00026 -0.00025 -0.00026 -0.00002 0.00000 0.00003 0.00004 0.00003 0.00002 0.00001 -0.00001 2.82459 2.66239 2.37937 2.66504 2.78567 2.80581 2.80683 2.80811 2.61137 2.67529 1.93583 2.90651 2.89476 2.09356 2.91726 2.08745 2.08944 2.91779 2.08857 2.08910 2.08504 2.12312 2.12324 2.08926 2.91469 2.09433 2.12196 2.92243 2.09299 2.09443 2.91732 2.09674 2.09641 2.09098 2.08920 2.09054 2.70194 2.67188 2.66164 2.89116 2.92364 2.09186 2.09207 2.67312 2.06346 2.09760 2.09744 2.91713 2.09572 2.09599 2.67657 2.06692 2.66552 2.06933 2.06946 2.09006 2.09015 2.08828 2.02134 2.06164 1.93258 1.97360 1.95048 2.22426 2.04027 2.01860 1.92736 1.86094 1.87904 1.93668 1.91611 1.94227 1.91829 1.92163 1.90062 1.91781 1.90601 1.89921 1.91427 1.90475 1.92474 1.90691 1.92260 1.89024 1.93860 1.90418 1.93610 1.90424 1.90876 1.87047 1.93921 1.94375 1.89328 1.90635 1.90984 1.86987 1.98395 1.87122 1.94714 1.88889 1.90736 1.85993 1.95867 1.89226 1.93091 1.91963 1.89596 1.86413 1.96777 1.90971 1.90687 1.91062 1.91003 1.85545 2.17268 1.88361 2.22689 1.93776 1.94565 1.93660 1.88105 1.87788 1.88215 2.02292 2.17791 2.08235 1.99119 2.18531 2.10669 1.95306 1.90402 1.90294 1.91707 1.91691 1.86779 2.09036 2.07461 2.11822 1.87588 1.90637 1.90711 1.93857 1.93844 1.89706 1.96040 1.91049 1.91122 1.91088 1.91004 1.85800 2.08574 2.10600 2.09144 2.10609 2.08088 2.09621 2.09514 2.08586 2.10218 1.93772 1.93688 1.94323 1.87914 1.88211 1.88216 1.40926 -2.76835 -0.68245 0.05424 -3.09215 3.12959 -0.01037 3.14008 -1.03824 1.03494 1.03696 3.13672 -1.08985 -3.04188 -0.94213 1.11449 -1.04354 1.08595 3.13962 3.02249 -1.13121 0.92246 1.21665 -2.97985 -0.94970 -2.87176 -0.78508 1.24508 3.13332 -0.01327 0.00408 3.14068 -3.12616 0.01133 0.00321 3.14071 3.01561 -1.15259 0.92837 0.95593 3.07091 -1.13132 -1.19835 0.91664 2.99759 -3.05908 -0.97062 1.10376 -0.95948 1.12898 -3.07983 1.17970 -3.01503 -0.94065 -0.98883 -3.08855 1.15385 -3.10610 1.07736 -0.96343 1.09513 -1.00459 -3.04538 1.00051 -1.15059 3.09070 -1.08663 3.04546 1.00357 3.12214 0.97104 -1.07085 3.02075 0.89697 -1.14174 0.94414 -1.17964 3.06483 -1.07472 3.08469 1.04597 3.12960 0.99901 -1.02577 -1.04553 3.10707 1.08228 0.98901 -1.14157 3.11683 -1.05261 3.13304 1.03490 1.07747 -1.02007 -3.11821 3.10455 1.00701 -1.09113 -0.00478 3.13527 3.14067 -0.00247 -3.13576 0.00434 0.00160 -3.14147 3.14155 0.00053 0.00169 -3.13933 3.12826 1.04384 -1.06967 -1.02994 -3.11436 1.05531 1.00423 -1.08019 3.08948 3.13600 -1.02069 1.01006 1.01853 -3.13815 -1.10740 -1.03121 1.09529 3.12604 0.00000 3.14088 -3.14007 0.00081 1.04783 -1.04141 -3.13813 -1.07845 3.11550 1.01878 -3.10875 1.08520 -1.01152 -0.00005 -3.14145 3.14097 -0.00043 -0.00080 3.14060 3.14152 -0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000005 0.003571 0.000829 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.920145e-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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 17 18 18 18 18 19 19 20 20 21 21 21 22 22 23 23 24 25 25 25 6 14 14 17 20 9 10 11 14 16 44 7 8 26 9 27 28 10 29 30 31 32 33 34 12 35 36 13 37 38 15 39 40 41 42 43 17 19 22 20 21 45 46 23 49 47 48 25 50 51 24 52 24 53 54 55 56 57 1.4947 1.4089 1.2591 1.4103 1.4742 1.4848 1.4853 1.486 1.3819 1.4157 1.0244 1.5381 1.5318 1.1079 1.5438 1.1046 1.1057 1.544 1.1052 1.1055 1.1033 1.1235 1.1236 1.1056 1.5424 1.1083 1.1229 1.5465 1.1076 1.1083 1.5438 1.1095 1.1094 1.1065 1.1056 1.1063 1.4298 1.4139 1.4085 1.5299 1.5471 1.107 1.1071 1.4146 1.0919 1.11 1.1099 1.5437 1.109 1.1091 1.4164 1.0938 1.4105 1.095 1.0951 1.106 1.1061 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 6 17 9 9 10 14 14 16 1 1 1 7 7 8 6 6 6 9 9 27 6 6 6 10 10 29 4 4 4 7 7 31 4 4 4 8 8 33 4 4 4 12 12 35 11 11 11 13 13 37 12 12 12 15 15 39 1 1 2 13 13 13 41 41 42 5 5 17 3 3 16 20 20 20 21 21 45 16 16 23 3 3 3 18 18 47 18 18 18 25 25 50 17 17 24 19 19 24 22 22 23 21 21 21 55 55 56 1 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 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 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 14 20 10 11 11 16 44 44 7 8 26 8 26 26 9 27 28 27 28 28 10 29 30 29 30 30 7 31 32 31 32 32 8 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 15 39 40 39 40 40 2 5 5 41 42 43 42 43 43 17 19 19 16 22 22 21 45 46 45 46 46 23 49 49 18 47 48 47 48 48 25 50 51 50 51 51 24 52 52 24 53 53 23 54 54 55 56 57 56 57 57 115.815 118.116 110.7255 113.0801 111.7452 127.4408 116.9011 115.6548 110.4377 106.6227 107.6627 110.9599 109.7828 111.2815 109.9082 110.1024 108.8996 109.8816 109.2043 108.8177 109.679 109.1333 110.2781 109.2593 110.1587 108.3024 111.0737 109.0999 110.9301 109.1043 109.3646 107.1709 111.1108 111.3657 108.475 109.2272 109.4265 107.136 113.677 107.2104 111.5618 108.2235 109.2834 106.5661 112.2236 108.4198 110.6362 109.9848 108.6278 106.8068 112.7445 109.419 109.2562 109.4703 109.4363 106.3093 124.4838 107.9238 127.5918 111.0267 111.4776 110.9586 107.7756 107.5946 107.839 115.9072 124.7837 119.3088 114.0886 125.2053 120.706 111.8983 109.0956 109.0317 109.8391 109.8302 107.0174 119.7684 118.868 121.3635 107.4812 109.225 109.2666 111.0719 111.065 108.6965 112.3232 109.4612 109.5033 109.4859 109.4382 106.4563 119.5031 120.6666 119.8303 120.6707 119.2259 120.1033 120.0428 119.5115 120.4457 111.0235 110.9758 111.3382 107.6665 107.8371 107.8393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 14 14 14 6 6 20 20 17 17 17 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 16 16 44 44 14 14 44 44 1 1 1 8 8 8 26 26 26 1 1 1 7 7 7 26 26 26 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 4 4 4 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 5 5 19 19 5 5 17 17 3 3 16 16 21 21 21 45 45 45 46 46 46 20 20 20 45 45 45 46 46 46 16 16 49 49 18 18 18 50 50 50 51 51 51 17 17 52 52 19 19 53 1 1 1 1 1 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 6 6 6 14 14 17 17 20 20 20 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 22 22 22 22 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 25 24 24 24 24 24 24 24 7 8 26 2 5 16 22 18 47 48 7 31 32 7 31 32 8 33 34 8 33 34 12 35 36 12 35 36 1 2 1 2 17 19 17 19 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 4 31 32 4 31 32 4 31 32 4 33 34 4 33 34 4 33 34 13 37 38 13 37 38 13 37 38 15 39 40 15 39 40 15 39 40 41 42 43 41 42 43 41 42 43 3 22 3 22 23 49 23 49 24 52 24 52 3 47 48 3 47 48 3 47 48 25 50 51 25 50 51 25 50 51 24 53 24 53 55 56 57 55 56 57 55 56 57 23 54 23 54 22 54 22 80.7092 -158.6506 -39.1401 3.1185 -177.1522 179.2965 -0.6084 179.9209 -59.4793 59.3055 59.4119 179.7178 -62.4468 -174.3022 -53.9963 63.8391 -59.7871 62.2249 179.8887 173.1872 -64.8009 52.8629 69.6705 -170.772 -54.4545 -164.5887 -45.0312 71.2863 179.5399 -0.7417 0.2372 179.9556 -179.1205 0.6458 0.1896 179.9559 172.7913 -66.0304 53.2026 54.7789 175.9572 -64.8098 -68.6448 52.5335 171.7665 -175.2849 -55.6243 63.2271 -54.9801 64.6806 -176.4681 67.579 -172.7604 -53.909 -56.6622 -176.9655 66.1047 -177.973 61.7237 -55.2061 62.7405 -57.5628 -174.4926 57.3269 -65.9205 177.0862 -62.2567 174.496 57.5027 178.8865 55.6392 -61.3541 173.0624 51.3804 -65.4324 54.0823 -67.5997 175.5876 -61.5891 176.7289 59.9162 179.3271 57.2533 -58.7587 -59.8897 178.0364 62.0245 56.6787 -65.3952 178.5929 -60.3046 179.5152 59.3009 61.7403 -58.4399 -178.6541 177.8828 57.7027 -62.5116 -0.2698 179.6399 179.9503 -0.14 -179.6695 0.2457 0.0895 -179.9954 179.9951 0.0304 0.0961 -179.8687 179.2214 59.7948 -61.3052 -59.0277 -178.4543 60.4456 57.5256 -61.9011 176.9989 179.6949 -58.4657 57.8867 58.3723 -179.7884 -63.4359 -59.0695 62.7698 179.1223 0.0029 179.9603 -179.9101 0.0473 60.0515 -59.6536 -179.7864 -61.7738 178.5211 58.3883 -178.1032 62.1916 -57.9411 -0.0021 -179.9918 179.9629 -0.0268 -0.0476 179.942 179.9955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.2255999999998 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0.21481 -0.02515 0.04900 -0.16773 -0.01174 0.14241 -0.14378 -0.01056 -0.58670 0.34873 1.14105 -0.04587 -0.03611 -0.60734 0.15455 0.12117 -0.22151 0.19722 0.11613 -0.31965 -0.24923 0.04219 0.06367 0.10879 -0.07450 -0.02539 -0.22747 -0.15399 0.02308 -0.96197 -0.58594 0.11171 -0.02838 0.02468 -0.06777 0.09351 0.57766 0.38005 0.07216 0.22656 0.60405 -0.27067 -0.05868 0.36962 0.01757 -0.02713 0.07208 -0.03593 -0.09703 -0.80396 -0.25314 -0.15227 -0.22473 0.02494 0.50032 -0.13989 -0.07443 0.12745 0.09860 -0.10429 -0.11678 0.49731 -0.13144 0.53990 -0.40996 -0.49395 0.28893 -0.20910 0.17270 0.11597 -0.29425 -0.12811 0.06766 -0.60000 -0.06556 0.27129 -0.21380 -0.65231 -0.17410 -0.10377 -0.06950 0.03762 0.13609 -0.02324 0.17887 -0.22218 0.47816 -0.04949 -0.61935 0.22088 -0.41435 0.21809 0.33402 0.20956 -0.14660 -0.19212 -0.01052 -0.08151 -0.07021 0.18463 -0.20995 0.10562 -0.02633 0.12044 -0.03387 0.19805 -0.21402 0.10997 0.05554 0.09331 -0.15732 0.03360 0.12009 -0.01667 -0.33879 0.18859 -0.91163 -0.14319 -0.23283 -0.10483 -0.04464 0.27412 0.00797 0.08571 0.14242 -0.41328 0.68147 0.33432 0.42275 -0.19471 -0.11428 0.01243 -0.07598 -0.03055 -0.05870 0.25526 -0.18359 0.14190 0.08614 -0.14306 0.14039 0.08102 0.05613 -0.12501 1.50192 -1.23738 0.04722 0.15480 0.09663 0.13623 0.13162 -0.12639 -0.49210 -1.02148 0.46235 0.45457 0.87020 -0.05806 -0.58316 -0.94705 -0.16282 -0.28325 -0.19347 -0.11971 -0.01136 -0.03248 0.00953 0.04481 0.14765 0.01282 0.00247 0.04193 0.00729 -0.02701 -0.01475 -0.01979 0.00613 -0.00269 -0.08354 0.08919 -0.00873 0.00367 -0.05284 -0.06137 0.00035 -0.01824 0.03790 0.00870 -0.01414 0.00253 -0.00068 -0.10997 -0.00109 -0.04929 -0.00306 -0.00487 0.00054 -0.00940 0.00432 0.00540 0.00060 0.00017 -0.00013 -0.00481 0.00753 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 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 1 1.2257 2.1252 0.8873 2.6089 -121.1413 -150.9729 -155.1055 4.7462 7.8121 -3.8914 21.2652 -8.5664 -12.6989 4.7462 7.8121 -3.8914 130.9616 -46.0022 -17.2433 38.3170 12.4651 11.1612 14.5779 4.3429 0.6119 5.8557 -18560.1896 -3420.1614 -1342.7007 -89.3506 371.3673 -280.8500 13.8702 115.8212 12.5564 -3707.4763 -3491.7930 -835.6819 -24.2116 60.1180 -50.9969 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2255999999998 AuxInfo=1/0/N:15,25,13,21,12,18,23,24,19,22,7,8,11,9,10,20,6,16,17,14,5,4,2,3,1/E:(11,12)(14,15)/CRV:7.3,8.3,9.3,10.3,18.3,19.3,20.3,23.1/rA:57OO1ONNCCCCCCCCC3CC3C3CC3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s4s7;s4s8;s4;s11;s12;s1s2s5;s13;s5;s3s16;;s16;s3s18;s18;s17;s19;s22s23;s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s5;s18;s18;s20;s20;s19;s21;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2948493 0.0640393 0.0553399 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= 283 284 285 286 286 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 115102 LenC2= 16372 LenP2D= 48605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.99D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 283 283 283 283 283 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1114.42370058487 -1114.47432407458 -0.050623489705 -1114.83957761618 -0.365253541604 -1113.47575947965 1.363818136532 -1114.86708003447 -1.391320554813 -1115.01224508856 -0.145165054092 -1115.01366489868 -0.001419810122 -1115.01392246887 -0.000257570186 -1115.01399877851 -0.000076309640 -1115.01393320814 0.000065570362 -1115.01393261326 0.000000594888 -1115.01393386115 -0.000001247894 -1115.01393404531 -0.000000184158 -1115.01393409864 -0.000000053336 -1115.01393410038 -0.000000001736 -1115.01393410054 -0.000000000162 -1115.01393410057 -0.000000000027 -1115.01393410 17 1.111121032529e+03 -6.878254806977e+03 2.512153623734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1238869868. IVT= 318848 IEndB= 318848 NGot= 4160749568 MDV= 2937507481 LenX= 2937507481 LenY= 2937408444 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= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.82209839e-01 8.36126986e-01 3.49107553e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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 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 0.025813090 0.032266547 0.002690979 -0.014042577 -0.045733513 -0.013990157 -0.032363554 0.023474269 -0.008342232 0.001662078 0.003905554 0.002861600 0.005705635 0.013833743 0.003721772 -0.031240817 -0.003105178 -0.002351430 -0.000328465 -0.003438000 0.000845115 0.008688879 0.005713012 -0.002234316 0.018344282 0.003764436 0.006459620 0.010007635 0.003930475 0.005172888 0.002811719 0.002030714 0.016544009 -0.015384260 0.000226878 -0.003562467 0.000788527 0.003287313 0.002502717 0.022949955 0.019254055 0.011647650 -0.005789008 -0.000270478 0.002307729 -0.039018104 0.007337681 -0.020272246 0.024519496 -0.013607063 0.012615333 -0.004437228 -0.001361741 0.002959968 0.007740622 -0.031002222 0.000170178 0.015551019 0.019015975 0.000616672 -0.002401051 -0.000297834 0.000085089 0.009027236 -0.013257531 0.004200875 0.003285244 -0.008261680 0.000253465 0.008221793 -0.009000468 0.003124724 0.003697728 0.004240359 -0.000402919 -0.002597663 -0.007068129 -0.004058669 0.001836606 -0.006703275 -0.002738806 -0.000338490 0.007204167 0.002374273 0.000452374 0.001309551 0.006274463 0.000883735 0.000947768 -0.007105243 -0.007985107 0.001222337 0.003814994 -0.005569844 -0.010218321 -0.009946488 -0.005386204 -0.008351207 -0.012221959 -0.004623902 0.004574488 0.001014727 -0.001080805 0.006621728 -0.001556535 -0.007558812 -0.008918289 -0.010376524 0.004274353 0.003606675 0.003150387 0.005455455 -0.005751289 0.000107616 -0.002614349 -0.003082348 -0.007074484 -0.003550269 0.007344046 -0.002433601 0.002326314 -0.006909392 0.001874956 -0.007314128 -0.001128595 0.003111854 0.002525640 0.003045354 0.006109510 -0.001444795 0.006085021 0.001065517 -0.001533338 -0.000622743 -0.006734682 -0.003324261 0.003700753 0.004950487 0.005762611 -0.001534710 0.007206254 0.003140375 -0.007571569 -0.002614460 -0.009672635 0.008129908 -0.004298436 0.003652812 -0.001773285 0.007106279 0.005221984 -0.005294559 -0.003728420 0.002375602 0.005876993 0.001996756 -0.001146284 -0.005713088 -0.001678334 0.005180654 -0.003304983 0.002286092 -0.004314333 0.004661350 0.003464606 -0.002598099 0.001544097 -0.006386927 0.005754931 0.005126243 -0.000579816 0.045733513 0.009982325 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1115.05023516614 -1115.05026926511 -0.000034098973 -1115.05006875020 0.000200514908 -1115.05006604378 0.000002706420 -1115.05006957874 -0.000003534954 -1115.05006956313 0.000000015612 -1115.05006963348 -0.000000070351 -1115.05006963791 -0.000000004436 -1115.05006963798 -0.000000000063 -1115.05006963799 -0.000000000010 -1115.05006964 10 1.109390357934e+03 -6.781374246133e+03 2.464898991480e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1238869868. IVT= 318848 IEndB= 318848 NGot= 4160749568 MDV= 2937507481 LenX= 2937507481 LenY= 2937408444 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= 49455 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.797309 -18.789242 -18.741657 -14.034351 -13.983116 -10.040238 -9.963422 -9.959665 -9.950252 -9.949459 -9.917497 -9.914382 -9.912267 -9.905339 -9.904455 -9.903192 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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 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 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 1.13222 0.85945 0.93689 0.88416 1.02400 1.15579 1.30149 0.20130 0.32157 0.46991 1.13243 0.85925 0.96858 0.84300 1.23000 1.09600 1.09157 0.39762 0.25268 0.37958 1.13215 0.85954 0.93088 0.89017 1.10572 1.06801 1.31536 0.27623 0.24013 0.45491 1.15939 0.83082 0.83278 0.75967 0.94680 1.01527 1.06175 0.09430 0.12971 0.20372 1.15905 0.83119 0.82001 0.72942 1.01127 1.01253 1.12518 0.18081 0.20026 0.38719 1.17436 0.81407 0.74549 0.51486 0.69091 0.94168 0.94676 -0.02632 0.06628 0.09552 1.17420 0.81413 0.72210 0.63158 0.87787 0.93908 0.88188 0.10216 0.20428 0.13406 1.17422 0.81412 0.72352 0.63090 0.87265 0.88083 0.93847 0.08930 0.13985 0.20210 1.17426 0.81416 0.72931 0.63223 0.88305 0.82454 0.95487 0.08555 0.09378 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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 -0.286787 -0.250703 -0.273111 -0.034204 -0.456903 0.036388 -0.481330 -0.465968 -0.391250 -0.398178 -0.361065 -0.381611 -0.371176 0.217203 -0.698446 0.290380 0.197258 -0.392048 -0.320245 -0.298165 -0.349294 -0.337069 -0.267521 -0.264895 -0.691654 0.223199 0.236933 0.219939 0.222427 0.208554 0.222946 0.186381 0.180747 0.223711 0.216747 0.176800 0.214139 0.203731 0.196646 0.197471 0.209233 0.219142 0.212588 0.344633 0.209028 0.214109 0.208514 0.210700 0.311558 0.199544 0.197997 0.253287 0.231479 0.228647 0.213978 0.215061 0.220524 0.00000 -10.04024 -9.96342 -9.95966 -9.95025 -9.94946 -9.91750 -9.91438 -9.91227 -9.90534 -9.90446 -9.90319 -9.90058 -9.89648 -9.89526 -9.89162 -9.88945 -9.88942 -9.88725 -9.88447 -9.87914 -0.99878 -0.97214 -0.91845 -0.86255 -0.83747 -0.76868 -0.73263 -0.72851 -0.70514 -0.68459 -0.67979 -0.67473 -0.65102 -0.64121 -0.59922 -0.58936 -0.56969 -0.56417 -0.54175 -0.53542 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 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 1.13238 0.85932 0.94574 0.90890 1.00786 1.13043 1.28248 0.23626 0.33650 0.48016 1.13251 0.85920 0.97151 0.85714 1.25461 1.06022 1.07209 0.40348 0.26105 0.40811 1.13229 0.85942 0.93701 0.91368 1.12743 1.00633 1.30530 0.34252 0.22975 0.46660 1.15942 0.83083 0.83097 0.76998 0.92471 1.04929 1.03073 0.09344 0.18386 0.19336 1.15905 0.83120 0.81978 0.73280 0.96230 1.01337 1.16933 0.10254 0.20116 0.45872 1.17448 0.81403 0.74637 0.54735 0.66413 0.94101 0.92834 -0.01650 0.05614 0.09511 1.17426 0.81416 0.72438 0.63251 0.86123 0.93976 0.87574 0.07022 0.21962 0.12874 1.17426 0.81415 0.72376 0.64085 0.86567 0.88115 0.92903 0.08063 0.13428 0.20438 1.17433 0.81419 0.72872 0.64612 0.88032 0.81848 0.93235 0.08550 0.09896 0.19811 1.17434 0.81420 0.73052 0.63090 0.87172 0.93322 0.82051 0.08729 0.22071 0.10497 1.17436 0.81417 0.73270 0.62240 0.78677 0.93644 0.89945 0.03345 0.20818 0.11974 1.17430 0.81421 0.72574 0.61091 0.86696 0.91977 0.87070 0.06921 0.20833 0.11127 1.17431 0.81429 0.72343 0.61115 0.85990 0.91577 0.87406 0.08899 0.18470 0.10101 1.17449 0.81427 0.79872 0.14984 0.84872 0.83364 0.79045 0.11076 0.08437 0.15460 1.17426 0.81436 0.72505 0.68469 0.90857 0.91696 0.87358 0.21176 0.23207 0.15216 1.17432 0.81402 0.76017 0.32851 0.83580 0.91769 0.83900 -0.05442 -0.08878 0.20056 1.17439 0.81390 0.76860 0.31457 0.95304 0.75008 0.84661 -0.01139 -0.01361 0.20013 1.17428 0.81420 0.72490 0.62174 0.88822 0.84795 0.93069 0.13413 0.04563 0.20499 1.17434 0.81408 0.75124 0.54553 0.95697 0.89395 0.77682 0.12124 0.06022 0.23939 1.17443 0.81412 0.74631 0.62415 0.76576 0.86013 0.95191 0.08517 0.07219 0.18270 1.17430 0.81432 0.72392 0.60779 0.87578 0.85871 0.91748 0.13851 0.05480 0.17532 1.17431 0.81414 0.74691 0.52302 0.91291 0.91996 0.80833 0.12850 0.01421 0.28098 1.17439 0.81415 0.75190 0.53671 0.90200 0.93615 0.77343 -0.04013 0.14350 0.24330 1.17439 0.81415 0.75112 0.53787 0.92790 0.90600 0.77486 0.09326 0.03459 0.24175 1.17426 0.81437 0.72499 0.68634 0.91615 0.86527 0.91988 0.22055 0.13625 0.22802 0.51271 0.25756 0.51120 0.25724 0.51003 0.27613 0.51032 0.27094 0.51222 0.28200 0.51810 0.26644 0.50955 0.31326 0.51007 0.31655 0.51703 0.26548 0.51612 0.28535 0.51089 0.31769 0.51140 0.28137 0.51550 0.29096 0.51378 0.29367 0.51401 0.29350 0.51080 0.27976 0.51138 0.27290 0.51084 0.27733 0.47934 0.15851 0.51151 0.27786 0.51135 0.27790 0.51409 0.27943 0.51422 0.27961 0.50684 0.19203 0.51365 0.29107 0.51361 0.29177 0.51679 0.23659 0.51572 0.25866 0.51601 0.26030 0.51053 0.27636 0.51052 0.27673 0.51104 0.26993 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 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 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 -0.320031 -0.279920 -0.320336 -0.066610 -0.450257 0.049539 -0.440621 -0.448156 -0.377074 -0.388372 -0.327646 -0.371410 -0.347600 0.240152 -0.693477 0.273132 0.203676 -0.386719 -0.333787 -0.276870 -0.340917 -0.323268 -0.235382 -0.255884 -0.686082 0.229724 0.231560 0.213839 0.218735 0.205775 0.215461 0.177186 0.173377 0.217492 0.198528 0.171422 0.207227 0.193542 0.192551 0.192484 0.209447 0.215725 0.211829 0.362148 0.210626 0.210755 0.206476 0.206166 0.301135 0.195283 0.194615 0.246613 0.225629 0.223690 0.213106 0.212746 0.219029 0.00000 5.26271982e-01 1.15554297e+00 1.82725702e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3376 2.9371 0.4644 3.2606 -118.4495 -152.6027 -154.1854 7.3474 6.2827 -2.6446 23.2964 -10.8568 -12.4396 7.3474 6.2827 -2.6446 122.5145 3.6201 -10.4491 36.9391 27.7225 6.5083 -8.0848 15.5413 -0.1556 10.8493 -19793.0791 -4031.9052 -995.7529 362.3115 529.6403 176.5008 -302.6166 374.4961 -316.6059 -4014.6025 -3776.3156 -884.2085 -125.7057 120.1990 142.5018 0 -1115.0500696 5.953E-9 9.346E-6 17.3202771,-8.0717664,-9.2485108,5.4626369,4.6710146,-1.9661855 C01 [X(C20H32N2O3)] 0.526272 1.155543 0.1827257 @ 0.000004869 -0.000017981 0.000015667 -0.000002384 -0.000018190 -0.000009894 0.000032176 -0.000010360 0.000011518 0.000003322 -0.000010967 -0.000015012 0.000017825 0.000002163 -0.000011267 -0.000002672 0.000000861 -0.000011621 -0.000013803 0.000004856 0.000006980 0.000006985 0.000002853 -0.000003035 0.000007987 0.000008666 0.000001875 -0.000004337 0.000008193 0.000024001 0.000003741 0.000002604 -0.000001815 -0.000009514 -0.000000564 0.000019067 0.000000544 -0.000001901 0.000005630 -0.000009025 0.000034048 0.000008119 -0.000003150 -0.000007114 0.000006241 -0.000031767 -0.000004114 -0.000007032 0.000003549 0.000039003 -0.000001418 0.000012961 0.000015190 0.000000617 0.000019022 -0.000012099 -0.000009456 -0.000046458 -0.000007338 -0.000024994 -0.000010637 -0.000010619 -0.000000398 0.000003534 -0.000021374 -0.000001770 0.000005997 0.000009948 -0.000001476 -0.000003312 -0.000000070 -0.000009507 -0.000000182 0.000010114 0.000000285 0.000005087 -0.000000550 0.000002339 0.000002655 -0.000003668 -0.000001240 0.000005083 -0.000003277 -0.000003489 -0.000003087 -0.000000511 0.000002953 -0.000005787 0.000001866 0.000000238 -0.000000580 -0.000005294 0.000001497 0.000001114 -0.000002705 -0.000001674 -0.000000783 0.000000400 -0.000005014 -0.000001237 0.000000765 0.000000475 0.000000663 -0.000004968 -0.000000991 -0.000003269 -0.000001755 0.000005303 -0.000000316 -0.000004546 0.000002808 0.000010152 0.000000611 -0.000001782 0.000001176 -0.000004150 0.000003020 0.000001292 -0.000002707 0.000002664 0.000002517 -0.000002771 -0.000000449 0.000002643 -0.000003632 0.000004350 0.000001566 -0.000004749 0.000006451 -0.000003036 0.000002767 0.000000783 -0.000003325 -0.000001890 0.000001091 0.000000247 -0.000001900 0.000003356 0.000005243 -0.000001275 0.000002418 0.000008269 0.000004444 0.000002642 -0.000007183 0.000008299 -0.000003715 0.000001745 0.000002411 -0.000002082 0.000000955 0.000003600 -0.000001124 -0.000003973 0.000006611 -0.000004993 -0.000000090 0.000001772 -0.000007335 0.000000427 0.000001851 -0.000006380 -0.000001252 -0.000000448 0.000000600 -0.000000154 -0.000000457 0.000002182 -0.000002033 0.000000046 0.000003795 316.2255999999998 AuxInfo=1/0/N:15,25,13,21,12,18,23,24,19,22,7,8,11,9,10,20,6,16,17,14,5,4,2,3,1/E:(11,12)(14,15)/CRV:7.3,8.3,9.3,10.3,18.3,19.3,20.3,23.1/rA:57OO1ONNCCCCCCCCC3CC3C3CC3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s4s7;s4s8;s4;s11;s12;s1s2s5;s13;s5;s3s16;;s16;s3s18;s18;s17;s19;s22s23;s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s5;s18;s18;s20;s20;s19;s21;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000059984 EM64L-G09RevD.01 26-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C20H32N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.2255999999998 0 1 AuxInfo=1/0/N:15,25,13,21,12,18,23,24,19,22,7,8,11,9,10,20,6,16,17,14,5,4,2,3,1/E:(11,12)(14,15)/CRV:7.3,8.3,9.3,10.3,18.3,19.3,20.3,23.1/rA:57OO1ONNCCCCCCCCC3CC3C3CC3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s4s7;s4s8;s4;s11;s12;s1s2s5;s13;s5;s3s16;;s16;s3s18;s18;s17;s19;s22s23;s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s5;s18;s18;s20;s20;s19;s21;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7034.inp" -scrdir="/scratch/" chk=000059984-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 000059984 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 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 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 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 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 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 (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| 0.000460 0.000093 0.068154 0.022941 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.741440e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2092.0348137588 314 728 314 95 95 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 57 57 57 1.00e+00 60 F C20H32N2O3 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 0 316.2255999999998 AuxInfo=1/0/N:15,25,13,21,12,18,23,24,19,22,7,8,11,9,10,20,6,16,17,14,5,4,2,3,1/E:(11,12)(14,15)/CRV:7.3,8.3,9.3,10.3,18.3,19.3,20.3,23.1/rA:57OO1ONNCCCCCCCCC3CC3C3CC3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s4s7;s4s8;s4;s11;s12;s1s2s5;s13;s5;s3s16;;s16;s3s18;s18;s17;s19;s22s23;s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s5;s18;s18;s20;s20;s19;s21;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2948493 0.0640393 0.0553399 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= 115102 LenC2= 16372 LenP2D= 48605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.99D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 283 283 283 283 283 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1114.49337227419 -1114.48239561113 0.010976663061 -1114.85126311910 -0.368867507974 -1114.75194854674 0.099314572361 -1115.00471916384 -0.252770617100 -1115.04829630001 -0.043577136169 -1115.04983932409 -0.001543024081 -1115.05015730942 -0.000317985329 -1115.05018221789 -0.000024908465 -1115.05006205807 0.000120159815 -1115.05006088941 0.000001168657 -1115.05006279258 -0.000001903161 -1115.05006278949 0.000000003089 -1115.05006283125 -0.000000041760 -1115.05006283658 -0.000000005337 -1115.05006283683 -0.000000000246 -1115.05006283687 -0.000000000038 -1115.05006283687 -0.000000000005 -1115.05006284 18 1.109390418156e+03 -6.781374323493e+03 2.464899028741e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1238870396. IVT= 319376 IEndB= 319376 NGot= 4160749568 MDV= 2937506953 LenX= 2937506953 LenY= 2937407916 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= 49455 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 4160748680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1238567768. 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= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.08D-14 1.00D-09 XBig12= 4.19D+02 1.31D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 1.68D+02 2.81D+00. 171 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 5.49D-01 7.36D-02. 171 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 2.06D-04 1.07D-03. 86 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 1.97D-08 1.51D-05. 6 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 2.94D-12 1.31D-07. 2 vectors produced by pass 6 Test12= 2.08D-14 1.00D-09 XBig12= 9.24D-16 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 778 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.968 13.947 257.554 12.923 10.191 170.962 472.244 10.111 453.268 37.298 18.541 277.401 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4371.900S 2017-05-26T23:04:32.000+02:00 -18.79731 -18.78925 -18.74165 -14.03435 -13.98311 -10.04023 -9.96342 -9.95966 -9.95025 -9.94946 -9.91750 -9.91438 -9.91227 -9.90534 -9.90446 -9.90320 -9.90058 -9.89648 -9.89525 -9.89162 -9.88945 -9.88942 -9.88725 -9.88447 -9.87915 -0.99878 -0.97214 -0.91845 -0.86255 -0.83747 -0.76868 -0.73263 -0.72851 -0.70514 -0.68459 -0.67979 -0.67473 -0.65101 -0.64121 -0.59922 -0.58936 -0.56969 -0.56417 -0.54175 -0.53542 -0.53063 -0.51329 -0.50970 -0.49482 -0.49312 -0.47452 -0.45495 -0.44466 -0.43466 -0.42124 -0.41254 -0.40704 -0.40588 -0.40203 -0.39769 -0.39351 -0.39049 -0.38024 -0.37804 -0.37634 -0.37169 -0.36475 -0.35921 -0.35603 -0.34835 -0.33565 -0.33341 -0.33098 -0.32694 -0.32415 -0.31608 -0.30777 -0.30604 -0.30231 -0.29982 -0.29811 -0.29215 -0.29114 -0.28675 -0.28449 -0.27717 -0.27633 -0.27478 -0.27280 -0.26636 -0.23796 -0.22066 -0.20778 -0.17918 -0.16044 -0.03828 -0.02312 0.01438 0.03689 0.05579 0.07589 0.07892 0.08567 0.09284 0.09452 0.09945 0.10229 0.10901 0.11154 0.11573 0.11747 0.12220 0.12373 0.13048 0.13357 0.13582 0.14248 0.14272 0.14435 0.14443 0.15244 0.15787 0.15847 0.16571 0.16844 0.17011 0.17097 0.17545 0.17621 0.17737 0.18108 0.18231 0.18455 0.18686 0.19370 0.19430 0.20112 0.20304 0.20439 0.20503 0.21325 0.21852 0.22267 0.22929 0.23025 0.23133 0.23983 0.24450 0.25137 0.25280 0.25484 0.25583 0.25842 0.26800 0.27284 0.27772 0.28016 0.28401 0.28773 0.28954 0.29315 0.29879 0.30696 0.30874 0.31466 0.31730 0.31997 0.32556 0.33190 0.33346 0.33860 0.34269 0.35000 0.35625 0.35816 0.36482 0.36813 0.37503 0.37651 0.38421 0.38699 0.39382 0.40100 0.40242 0.40457 0.40714 0.41222 0.41774 0.41898 0.42478 0.43524 0.44069 0.44810 0.45452 0.46153 0.46656 0.46924 0.47906 0.48551 0.48993 0.49590 0.49999 0.50887 0.52460 0.52922 0.53642 0.54360 0.56461 0.57494 0.57847 0.59207 0.61378 0.61586 0.62211 0.64024 0.65077 0.67562 0.68494 0.72030 0.72869 0.75630 0.78579 0.78810 0.81327 0.84077 0.84836 0.85172 0.85469 0.85678 0.86952 0.87345 0.87827 0.88949 0.90834 0.91485 0.92431 0.93545 0.94339 0.94696 0.96325 0.96863 0.97175 0.98198 0.98650 0.99247 1.01108 1.01384 1.01890 1.02250 1.03447 1.04443 1.05770 1.06945 1.07256 1.08591 1.08623 1.08963 1.09120 1.09335 1.11255 1.12011 1.12414 1.12503 1.15123 1.15737 1.17235 1.17561 1.18034 1.18582 1.19572 1.20669 1.21554 1.23844 1.24720 1.27658 1.28548 1.29304 1.34930 1.39395 1.42033 1.42618 1.44778 1.46431 1.51728 1.52190 1.60081 1.70702 1.77494 1.80929 22.29456 22.40451 22.47944 22.48415 22.52519 22.55185 22.57044 22.58475 22.59251 22.59550 22.61387 22.63253 22.65530 22.65808 22.66479 22.67129 22.67959 22.69285 22.69661 22.78369 31.51018 31.56291 41.54561 41.55151 41.56399 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 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 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 -0.320036 -0.279941 -0.320338 -0.066518 -0.450270 0.049604 -0.440568 -0.448171 -0.377259 -0.388252 -0.327759 -0.371446 -0.347474 0.240177 -0.693569 0.273220 0.203747 -0.386869 -0.333838 -0.276872 -0.340914 -0.323302 -0.235422 -0.255896 -0.686057 0.229722 0.231542 0.213799 0.218754 0.205769 0.215477 0.177176 0.173363 0.217436 0.198557 0.171444 0.207244 0.193567 0.192534 0.192469 0.209458 0.215738 0.211848 0.362176 0.210679 0.210784 0.206497 0.206158 0.301126 0.195284 0.194611 0.246628 0.225640 0.223684 0.213099 0.212738 0.219023 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 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 -0.320036 -0.279941 -0.320338 -0.066518 -0.088094 0.279326 0.004772 -0.023649 0.015394 0.002547 0.042243 0.029365 0.037528 0.240177 -0.056525 0.273220 0.203747 0.034593 -0.032711 0.135782 0.048981 -0.076674 -0.009782 -0.032212 -0.041196 0.00000 -4.89265728e-01 1.18580594e+00 1.42684773e-02 3.30968255e+02 1.39465281e+01 2.57554400e+02 1.29227837e+01 1.01905202e+01 1.70961843e+02 -5.8126 -5.3939 -1.9860 -0.0013 -0.0005 0.0012 8.9902 17.7838 26.8857 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.7401 17.7544 26.8142 32.1157 40.9701 41.5518 48.7331 63.7306 68.4389 86.4598 96.4106 104.8912 108.8431 125.0511 137.5383 156.2930 179.7060 202.8792 206.9970 217.2872 226.3381 229.3817 233.8322 258.3072 271.5406 295.4109 304.1876 341.5566 344.0448 351.0404 403.4764 440.7279 445.6885 454.7013 471.8480 481.0049 512.8362 558.2127 577.1933 590.5110 628.9741 686.8552 709.5336 723.6574 735.5765 741.9279 745.3484 753.7644 758.1408 783.7549 794.9499 812.1697 814.8953 825.9707 852.9417 861.9002 897.6523 903.9900 919.3872 925.1873 932.2177 939.9623 945.2177 975.1770 978.4814 978.7912 989.1067 1005.6897 1026.1126 1041.9828 1042.6597 1043.5545 1076.7856 1082.3785 1098.2694 1104.7363 1107.6884 1124.0093 1125.6125 1133.4525 1138.5721 1146.9521 1147.2133 1167.3275 1173.3739 1193.0515 1196.3627 1213.1596 1223.2990 1241.8156 1254.1446 1259.4964 1272.1303 1272.4707 1277.5462 1278.1568 1284.5567 1288.2540 1294.0033 1305.6370 1307.3793 1315.1035 1332.4476 1345.3731 1345.4375 1349.8902 1356.3002 1372.2511 1376.9545 1387.2445 1391.9579 1394.7246 1399.0998 1441.6588 1451.1717 1460.2618 1463.0775 1466.4584 1467.4892 1469.5921 1470.3944 1474.3554 1474.8283 1476.8617 1477.2247 1482.1345 1484.3161 1489.7923 1492.1500 1521.4877 1603.7052 1611.3671 1652.1711 2816.7781 2820.5534 2837.6903 2949.6768 2962.8011 2968.0995 2972.2371 2976.1957 2977.3392 2992.9252 2998.9879 3003.3372 3004.8363 3006.6276 3006.6800 3010.4909 3012.7619 3030.5085 3044.5970 3056.1919 3058.4763 3069.5656 3071.5519 3071.8898 3074.8312 3077.2055 3078.2898 3135.1202 3152.8899 3168.7730 3188.8286 3518.1102 3.5001 4.2634 2.8482 3.2815 2.9652 2.2740 1.8591 4.2448 3.7754 5.0080 3.9316 3.0167 3.6742 2.6910 2.0330 3.8631 4.1141 5.1367 3.5941 2.2591 1.4031 1.1312 2.1058 3.0747 3.4366 4.5277 4.5871 4.7999 3.9930 2.1054 3.2922 2.7250 2.4289 3.2776 4.8078 3.0172 5.0134 3.8783 3.8777 6.1230 3.4804 5.0867 7.5933 2.5412 1.0788 1.1547 1.4545 1.2744 3.6609 6.0273 1.1845 1.1357 1.4559 3.5014 1.3715 2.9781 1.7716 1.8026 3.6101 1.6359 1.3235 1.1672 1.3973 6.0859 1.5833 1.7194 2.1390 4.7118 2.8351 3.4881 2.1975 2.3388 2.3176 2.2097 2.2083 2.5129 2.0949 2.5990 2.2854 1.7008 2.3545 1.4588 1.5048 2.7586 1.0650 2.0242 2.6386 1.3651 1.3009 1.3612 1.8985 1.3846 1.3561 1.3160 1.3071 1.1733 1.0748 1.1029 1.2431 1.3939 1.5097 1.2951 1.2933 1.4731 1.5064 1.4806 1.6095 1.3962 1.5170 1.2358 1.2480 1.4090 4.9464 2.4924 1.0904 1.0798 1.0955 1.5721 1.1117 1.0696 1.1165 1.0843 1.1478 1.0444 1.0443 1.0766 1.1223 1.0912 1.1235 2.7848 5.8443 6.5317 9.2997 1.0715 1.0715 1.0696 1.0553 1.0585 1.0588 1.0375 1.0365 1.0604 1.0591 1.0850 1.0774 1.0620 1.0983 1.1048 1.0677 1.1024 1.0858 1.1025 1.0871 1.1046 1.1007 1.1036 1.0995 1.1015 1.0995 1.1038 1.0856 1.0913 1.0972 1.0956 1.0758 0.0002 0.0008 0.0012 0.0020 0.0029 0.0023 0.0026 0.0102 0.0104 0.0221 0.0215 0.0196 0.0256 0.0248 0.0227 0.0556 0.0783 0.1246 0.0907 0.0628 0.0423 0.0351 0.0678 0.1209 0.1493 0.2328 0.2501 0.3299 0.2785 0.1529 0.3158 0.3119 0.2843 0.3993 0.6307 0.4113 0.7769 0.7120 0.7611 1.2580 0.8112 1.4139 2.2523 0.7841 0.3439 0.3745 0.4761 0.4266 1.2398 2.1814 0.4410 0.4414 0.5696 1.4074 0.5879 1.3035 0.8411 0.8679 1.7979 0.8250 0.6777 0.6076 0.7355 3.4099 0.8931 0.9705 1.2330 2.8078 1.7588 2.2313 1.4075 1.5006 1.5833 1.5253 1.5694 1.8069 1.5145 1.9346 1.7061 1.2874 1.7983 1.1307 1.1668 2.2147 0.8639 1.6976 2.2251 1.1837 1.1470 1.2367 1.7594 1.2941 1.2930 1.2555 1.2570 1.1294 1.0449 1.0784 1.2264 1.4000 1.5204 1.3197 1.3528 1.5710 1.6066 1.5896 1.7444 1.5490 1.6946 1.4013 1.4247 1.6149 5.7047 3.0521 1.3529 1.3566 1.3817 1.9919 1.4105 1.3610 1.4222 1.3887 1.4709 1.3422 1.3426 1.3935 1.4568 1.4269 1.4739 3.7982 8.8559 9.9923 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