Gaussian 09 GINC-KIMIK2020 CBGUSER 000278464 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 258.20939999999985 0 1 AuxInfo=1/0/N:16,21,13,20,11,17,18,8,9,14,15,5,6,7,10,19,12,3,4,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,6.3,7.3,10.3,11.3,16.3,17.3,21.1/rA:50O1NCCCCCCCCCC3CC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s2s4;s8s9;s4;s7;s12;s12;s13;s14;s15;s1s2;s17s18;s19;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s2;s14;s15;s16;s16;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28034.inp" -scrdir="/scratch/" chk=000278464.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000278464 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 16 14 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 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 21 21 21 19 10 19 39 4 5 6 22 7 10 12 8 23 24 9 25 26 13 27 28 11 29 30 11 31 32 33 34 35 36 14 15 16 37 38 17 40 18 41 42 43 44 20 45 20 46 21 47 48 49 50 1.2202 1.4792 1.3984 1.0136 1.5692 1.5433 1.5427 1.1187 1.5534 1.5627 1.5287 1.535 1.1062 1.1079 1.5356 1.1082 1.105 1.5347 1.11 1.1067 1.5351 1.1061 1.1064 1.5351 1.1062 1.1061 1.1157 1.1193 1.1054 1.1073 1.4051 1.4059 1.5271 1.1141 1.1073 1.3976 1.0903 1.3966 1.0908 1.0948 1.0956 1.0967 1.397 1.0888 1.3979 1.0888 1.5049 1.0872 1.0966 1.0971 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 19 4 4 4 5 5 6 3 3 3 7 7 10 3 3 3 8 8 23 3 3 3 9 9 25 4 4 4 13 13 27 5 5 5 11 11 29 6 6 6 11 11 31 2 2 2 4 4 33 8 8 8 9 9 35 4 4 14 7 7 7 16 16 37 12 12 17 12 12 18 13 13 13 42 42 43 14 14 20 15 15 20 1 1 2 17 17 18 19 19 19 48 48 49 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 19 39 39 5 6 22 6 22 22 7 10 12 10 12 12 8 23 24 23 24 24 9 25 26 25 26 26 13 27 28 27 28 28 11 29 30 29 30 30 11 31 32 31 32 32 4 33 34 33 34 34 9 35 36 35 36 36 14 15 15 16 37 38 37 38 38 17 40 40 18 41 41 42 43 44 43 44 44 20 45 45 20 46 46 2 21 21 18 47 47 48 49 50 49 50 50 121.0696 116.2877 121.5782 112.585 112.9556 106.9242 108.7617 107.4074 107.9468 108.2982 109.9736 109.6636 108.4981 111.5497 108.8415 110.8636 110.4166 109.8663 109.8778 109.5606 106.1443 110.8525 109.6991 110.8627 109.4958 109.6979 106.1162 114.3587 109.2227 109.2608 109.418 109.01 105.1673 111.22 109.7329 109.9995 109.8677 109.8614 106.0272 111.2941 110.0152 109.7156 109.7893 109.837 106.0546 113.8414 107.7803 109.0243 110.225 109.1675 106.5384 111.1961 110.0662 109.6282 110.054 109.6363 106.1316 121.148 120.6948 118.1393 111.4516 109.9578 110.4992 109.3948 109.7793 105.5877 120.9401 120.3665 118.6934 120.9591 119.982 119.0578 111.9284 111.6127 110.7419 107.7531 107.4598 107.1161 120.3217 119.7019 119.9764 120.3087 119.7511 119.9401 121.28 123.724 114.9587 119.3294 120.3522 120.3184 112.3303 112.5193 109.5961 108.2163 106.9719 106.9172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 39 39 39 10 10 39 39 5 5 5 6 6 6 22 22 22 4 4 4 6 6 6 22 22 22 4 4 4 5 5 5 22 22 22 3 3 3 10 10 10 12 12 12 3 3 3 7 7 7 12 12 12 3 3 7 7 10 10 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 4 4 15 15 4 4 14 14 7 7 7 37 37 37 38 38 38 12 12 40 40 12 12 41 41 14 14 45 45 15 15 46 46 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 10 10 10 10 10 10 19 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 4 33 34 4 33 34 1 21 1 21 7 10 12 7 10 12 7 10 12 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 13 27 28 13 27 28 13 27 28 2 33 34 2 33 34 2 33 34 14 15 14 15 14 15 11 29 30 11 29 30 11 29 30 11 31 32 11 31 32 11 31 32 16 37 38 16 37 38 16 37 38 9 35 36 9 35 36 9 35 36 8 35 36 8 35 36 8 35 36 17 40 17 40 18 41 18 41 42 43 44 42 43 44 42 43 44 20 45 20 45 20 46 20 46 18 47 18 47 17 47 17 47 48 49 50 48 49 50 111.9351 -125.4741 -10.2107 -56.4459 66.1449 -178.5917 5.9603 -176.1825 173.7231 -8.4197 -62.1072 179.485 59.8302 174.2174 55.8096 -63.8452 55.6191 -62.7887 177.5565 175.1137 53.0993 -63.6422 -58.913 179.0726 62.3311 57.6732 -64.3413 178.9172 -175.4329 63.5222 -53.3487 58.809 -62.2359 -179.1068 -57.4311 -178.476 64.6532 -178.0388 58.9804 -55.5613 -58.6973 178.3219 63.7802 61.1878 -61.7931 -176.3348 59.19 -62.0488 -178.7433 -59.0946 179.6666 62.9722 179.344 58.1052 -58.5893 88.7226 -89.7059 -151.3053 30.2662 -31.623 149.9485 57.2886 179.0637 -64.6603 179.6173 -58.6076 57.6684 -64.1353 57.6398 173.9157 -57.1483 64.7698 -178.9221 64.0165 -174.0654 -57.7573 -179.9102 -57.9921 58.316 -170.9923 67.5225 -48.6436 -48.1172 -169.6023 74.2316 66.3938 -55.0913 -171.2574 -54.3422 -176.5647 67.0553 -176.0388 61.7386 -54.6414 67.687 -54.5356 -170.9156 54.289 176.5186 -67.1037 -67.7602 54.4694 170.8471 175.9921 -61.7782 54.5994 -178.9572 1.0079 -0.4897 179.4754 178.894 -1.5008 0.4193 -179.9755 61.9784 -58.8886 -178.1334 -176.2097 62.9232 -56.3216 -60.7839 178.3491 59.1043 0.27 -179.701 -179.6957 0.3333 -0.1283 179.7669 -179.7371 0.1581 0.0332 -179.9113 -179.9958 0.0597 -0.1032 179.8413 -179.9982 -0.0537 -116.5932 120.9853 2.1705 65.6087 -56.8128 -175.6276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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 50 50 50 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= 17020 NPrTT= 84783 LenC2= 15560 LenP2D= 49266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.49D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00166 0.00286 0.00375 0.00403 0.00449 0.00457 0.00561 0.00588 0.00681 0.00775 0.00995 0.01509 0.01750 0.01862 0.02023 0.02062 0.02095 0.02108 0.02121 0.02125 0.02126 0.02133 0.02143 0.02599 0.03444 0.03516 0.03646 0.03723 0.03854 0.04167 0.04438 0.04726 0.04745 0.04768 0.04798 0.04881 0.05076 0.05289 0.05458 0.05495 0.05548 0.05595 0.06060 0.06317 0.06517 0.06660 0.06956 0.07524 0.07824 0.07987 0.08116 0.08128 0.08145 0.08165 0.08327 0.08530 0.08952 0.09566 0.10204 0.12022 0.12058 0.12184 0.12757 0.13126 0.14431 0.15210 0.15913 0.15949 0.15988 0.15989 0.16000 0.16001 0.16011 0.16026 0.16029 0.16231 0.16416 0.16701 0.18446 0.18843 0.21225 0.21645 0.21956 0.22015 0.22018 0.22258 0.23232 0.24127 0.24916 0.26019 0.26453 0.27039 0.27652 0.27881 0.28449 0.28767 0.28895 0.29086 0.29394 0.29725 0.30184 0.30635 0.31079 0.31609 0.31832 0.32135 0.32408 0.32630 0.32787 0.32890 0.32938 0.32945 0.32984 0.32995 0.33018 0.33020 0.33073 0.33109 0.33227 0.33490 0.33729 0.33942 0.33977 0.34122 0.34216 0.34255 0.34497 0.34927 0.34956 0.34999 0.35097 0.35366 0.37352 0.41105 0.42030 0.42414 0.45091 0.45366 0.45766 0.45955 0.46200 0.63655 1.13619 RFO step: Lambda=-2.00759468D-07. 1 2 3 0.00120588 0.00000240 0.00000000 0.00000227 0.00000006 0.00000006 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 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 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2.08936 2.06692 1.94479 1.93746 1.94047 1.87914 1.88157 1.87750 2.10243 2.08498 2.09578 2.10115 2.08595 2.09608 2.14194 2.12712 2.01413 2.07363 2.10464 2.10491 1.90285 1.98581 1.90170 1.89999 1.86984 1.90020 2.03890 -2.08842 -0.08242 -1.16965 0.98621 2.99221 -0.03786 3.10256 -3.11218 0.02823 -1.16507 3.07650 0.97764 2.91989 0.87827 -1.22059 0.86351 -1.17810 3.00622 3.03878 0.91139 -1.13563 -0.99143 -3.11881 1.11735 1.02218 -1.10521 3.13095 -3.04850 1.12473 -0.92290 0.98795 -1.12200 3.11355 -1.01401 -3.12397 1.11159 -3.11731 1.00227 -0.98935 -1.05445 3.06514 1.07351 1.04606 -1.11753 -3.10916 0.97499 -1.15382 3.06560 -1.07030 3.08407 1.02031 3.08138 0.95257 -1.11119 1.49831 -1.59378 -2.68589 0.50521 -0.60262 2.58848 0.99537 3.13167 -1.11460 3.13893 -1.00795 1.02896 -1.11357 1.02273 3.05965 -0.98980 1.11504 -3.13093 1.11949 -3.05885 -1.02164 3.14021 -1.03813 0.99908 -3.02063 1.15405 -0.90034 -0.84438 -2.95288 1.27592 1.14447 -0.96403 -3.01842 -0.95429 -3.09207 1.14302 -3.08470 1.06071 -0.98740 1.15714 -0.98064 -3.02874 0.95186 3.09092 -1.14633 -1.15552 0.98354 3.02947 3.08706 -1.05707 0.98886 -3.09944 0.04755 -0.00540 3.14159 3.09813 -0.04546 0.00342 -3.14016 1.06950 -1.02484 -3.11422 -3.09437 1.09448 -0.99491 -1.05802 3.13083 1.04145 0.00364 -3.13642 3.13998 -0.00007 0.00034 3.13917 -3.13928 -0.00045 0.00033 -3.13863 3.14038 0.00141 -0.00227 3.13669 -3.14109 -0.00213 -1.02058 3.13838 1.01471 2.12218 -0.00205 -2.12572 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000018 0.009812 0.001206 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.193323e-07 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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 21 21 21 19 10 19 39 4 5 6 22 7 10 12 8 23 24 9 25 26 13 27 28 11 29 30 11 31 32 33 34 35 36 14 15 16 37 38 17 40 18 41 42 43 44 20 45 20 46 21 47 48 49 50 1.2697 1.4717 1.3873 1.0208 1.5979 1.555 1.5547 1.1152 1.5672 1.5721 1.5506 1.5483 1.1057 1.1081 1.5494 1.1086 1.108 1.5486 1.1068 1.109 1.545 1.1075 1.1105 1.545 1.111 1.1077 1.1033 1.1022 1.1074 1.1096 1.4228 1.423 1.5447 1.1054 1.1069 1.4133 1.0944 1.4113 1.0943 1.1075 1.1068 1.1053 1.4117 1.0962 1.4132 1.0962 1.5278 1.0957 1.1036 1.1042 1.1037 -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 = 0.0|-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 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 10 10 19 4 4 4 5 5 6 3 3 3 7 7 10 3 3 3 8 8 23 3 3 3 9 9 25 4 4 4 13 13 27 5 5 5 11 11 29 6 6 6 11 11 31 2 2 2 4 4 33 8 8 8 9 9 35 4 4 14 7 7 7 16 16 37 12 12 17 12 12 18 13 13 13 42 42 43 14 14 20 15 15 20 1 1 2 17 17 18 19 19 19 48 48 49 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 19 39 39 5 6 22 6 22 22 7 10 12 10 12 12 8 23 24 23 24 24 9 25 26 25 26 26 13 27 28 27 28 28 11 29 30 29 30 30 11 31 32 31 32 32 4 33 34 33 34 34 9 35 36 35 36 36 14 15 15 16 37 38 37 38 38 17 40 40 18 41 41 42 43 44 43 44 44 20 45 45 20 46 46 2 21 21 18 47 47 48 49 50 49 50 50 123.4854 117.9515 118.4548 113.9817 114.6243 105.2481 108.548 106.4314 107.4442 107.9854 109.5243 110.0651 107.6419 112.1975 109.3645 111.8749 110.7089 109.1107 109.0814 109.1004 106.823 111.8779 109.0956 111.3883 109.1661 108.6204 106.5307 116.8427 109.8336 107.3266 108.4031 108.4133 105.419 111.4859 109.6708 109.3675 110.2584 109.2267 106.7089 111.5868 109.2473 109.7715 109.0013 110.3674 106.7359 114.17 107.8795 106.6864 110.7197 109.8466 107.2361 110.5879 110.4873 109.246 110.3668 109.1591 106.9069 122.2537 120.9413 116.7466 111.4929 109.9295 110.0331 108.8645 109.3289 107.0814 121.7319 120.5457 117.7218 121.864 119.7112 118.4247 111.429 111.0098 111.1816 107.666 107.8046 107.5721 120.4599 119.4615 120.0785 120.3865 119.5161 120.0972 122.7294 121.8665 115.4039 118.8104 120.5869 120.6025 109.0181 113.7978 108.9641 108.8692 107.1282 108.8538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 39 39 39 10 10 39 39 5 5 5 6 6 6 22 22 22 4 4 4 6 6 6 22 22 22 4 4 4 5 5 5 22 22 22 3 3 3 10 10 10 12 12 12 3 3 3 7 7 7 12 12 12 3 3 7 7 10 10 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 4 4 15 15 4 4 14 14 7 7 7 37 37 37 38 38 38 12 12 40 40 12 12 41 41 14 14 45 45 15 15 46 46 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 10 10 10 10 10 10 19 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 4 33 34 4 33 34 1 21 1 21 7 10 12 7 10 12 7 10 12 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 13 27 28 13 27 28 13 27 28 2 33 34 2 33 34 2 33 34 14 15 14 15 14 15 11 29 30 11 29 30 11 29 30 11 31 32 11 31 32 11 31 32 16 37 38 16 37 38 16 37 38 9 35 36 9 35 36 9 35 36 8 35 36 8 35 36 8 35 36 17 40 17 40 18 41 18 41 42 43 44 42 43 44 42 43 44 20 45 20 45 20 46 20 46 18 47 18 47 17 47 17 47 48 49 50 48 49 116.8671 -119.6115 -4.6674 -66.9819 56.5395 171.4836 -2.1548 177.6882 -178.2876 1.5554 -66.7936 176.2578 55.989 167.2708 50.3222 -69.9466 49.4478 -67.5009 172.2304 174.1277 52.231 -65.0558 -56.8018 -178.6985 64.0147 58.5779 -63.3188 179.3944 -174.6748 64.4344 -52.8855 56.6144 -64.2763 178.4037 -58.1053 -178.9961 63.684 -178.6278 57.4084 -56.7085 -60.4663 175.57 61.453 59.9021 -64.0616 -178.1786 55.8871 -66.0877 175.6613 -61.2776 176.7476 58.4966 176.5824 54.6076 -63.6434 85.8029 -91.3249 -153.9268 28.9453 -34.5624 148.3098 57.014 179.4182 -63.8829 179.8403 -57.7556 58.9433 -63.8085 58.5957 175.2945 -56.7171 63.8821 -179.3982 64.1327 -175.2681 -58.5484 179.9164 -59.4844 57.2353 -173.0881 66.0879 -51.6073 -48.3981 -169.2221 73.0827 65.5614 -55.2626 -172.9578 -54.6582 -177.1531 65.5063 -176.7238 60.7813 -56.5593 66.321 -56.1739 -173.5145 54.5301 177.0953 -65.6864 -66.2129 56.3524 173.5706 176.8696 -60.5652 56.6531 -177.5729 2.7296 -0.3314 179.9711 177.4956 -2.6269 0.2155 -179.907 61.2721 -58.725 -178.4385 -177.2832 62.7198 -56.9938 -60.6169 179.3861 59.6725 0.2184 -179.697 179.9241 0.0088 0.0152 179.8582 -179.8637 -0.0208 0.025 -179.8367 179.9399 0.0781 -0.1392 179.7226 -179.9812 -0.1195 -58.3028 179.97 58.302 121.8527 0.1255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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4.313228 2.822850 2.755688 4.904340 3.530851 2.800148 5.823614 4.199324 3.602419 6.335103 4.240706 7.292100 3.077016 1.777558 0.000000 6.246112 4.181519 2.184858 2.926858 2.783508 1.108581 4.379668 3.365578 2.181179 3.409691 2.829674 2.927222 5.556832 2.787949 3.937112 6.874328 3.726347 4.650350 5.560361 4.573818 6.476677 3.086774 3.798537 2.580093 0.000000 5.106168 2.874532 2.213864 2.872974 3.506852 1.108038 4.229719 3.982624 2.173671 2.632716 3.506058 3.583027 5.377276 3.564681 4.860243 6.705724 4.804635 5.832634 4.224971 5.821206 4.943431 2.545857 4.375952 3.803559 1.776430 0.000000 4.855393 4.010129 2.761098 2.204108 2.755323 4.279624 1.106786 4.079003 5.238633 3.505893 5.236961 2.868940 2.169215 4.281923 2.768726 2.689927 5.259115 4.116296 4.663988 5.204685 5.682167 2.906986 2.047105 3.213834 4.612374 4.781673 0.000000 3.445994 2.633669 2.716692 2.172831 3.456841 4.102436 1.108999 4.530285 5.045757 2.735876 5.473581 3.519473 2.170978 4.723519 4.027967 2.827959 5.968544 5.431712 3.068356 6.275485 3.945651 2.314736 3.083072 4.198547 4.753940 4.249601 1.762821 0.000000 8.335973 6.404119 3.525898 4.821237 2.185879 3.971859 5.154886 1.107512 3.504458 6.100677 2.190520 5.149308 6.602509 5.957753 5.141887 7.173085 6.654095 5.929602 7.560950 6.650870 8.111468 3.766073 2.495314 2.502222 4.186187 5.027292 4.536870 5.274453 0.000000 7.206938 5.226718 2.842257 4.290325 2.184159 3.389513 4.534065 1.110469 2.827517 5.300203 2.179437 5.130420 6.069151 6.011420 5.475775 6.645977 7.017128 6.559973 6.288539 7.269861 6.611133 2.567329 2.499827 3.094336 4.057249 4.229932 4.168768 4.303707 1.779583 0.000000 6.601374 4.298622 2.841512 4.296902 3.386423 2.184023 5.169325 2.823480 1.110993 4.575580 2.176923 5.228609 6.627144 5.595619 6.155116 7.614172 6.736652 7.207440 5.487203 7.475112 5.674538 2.579670 4.224556 4.050636 3.095565 2.496939 5.354898 4.865941 3.836647 2.657180 0.000000 7.469348 5.151466 3.527400 4.832476 3.971286 2.188320 6.056689 3.505519 1.107656 5.050466 2.192045 5.310640 7.430291 5.254747 6.277490 8.606901 6.163298 7.056333 6.458432 7.015930 6.851493 3.781659 5.024533 4.180912 2.505844 2.488631 6.253289 6.022827 4.353313 3.840842 1.780431 0.000000 3.635929 2.092897 2.881922 2.217237 4.305839 2.736622 3.509100 5.344866 4.178281 1.103275 5.276185 2.754944 4.104353 2.624949 4.164904 5.593151 3.965999 5.120142 3.205728 5.052015 4.424844 3.298076 4.851168 4.458277 2.926870 2.112845 4.375341 3.762022 6.312326 5.608297 4.452702 4.562195 0.000000 2.406118 2.076632 3.550877 2.205238 4.830838 4.084663 2.747700 6.107455 5.534224 1.102211 6.435591 2.814608 2.714242 3.154141 3.932480 4.179847 4.388323 4.979251 2.557189 5.177992 4.066884 3.789578 4.993325 5.052803 4.324852 3.677260 3.786927 3.076485 6.988854 6.260430 5.675228 6.116580 1.775595 0.000000 8.709538 6.453121 4.022458 5.589077 3.519199 3.520396 6.383382 2.193330 2.191817 6.376580 1.107363 6.066356 7.907087 6.445674 6.565884 8.758206 7.236777 7.341864 7.704693 7.661362 8.020152 4.139319 4.347414 3.838405 3.843996 4.344038 6.154293 6.317548 2.543076 2.499256 2.495283 2.541608 6.244903 7.436904 0.000000 8.359341 6.175552 3.446710 4.787947 2.839158 2.842031 5.800463 2.179005 2.177904 5.699650 1.109552 4.847939 7.213188 5.054916 5.273710 8.212542 5.649418 5.844358 7.525570 6.027166 8.164192 4.035845 3.830153 2.654091 2.661983 3.830522 5.566912 6.037708 2.498099 3.092139 3.089797 2.499117 5.458158 6.675420 1.781010 0.000000 2.461377 3.208704 4.371090 2.964876 5.260391 5.469922 2.188005 6.613675 6.784827 2.816130 7.385441 3.636146 1.105443 4.536298 4.098819 2.170799 5.583764 5.233610 3.070103 5.892653 4.402028 4.376846 4.947083 5.612117 5.810196 5.339928 3.082559 2.473865 7.327773 6.611169 6.789868 7.591226 3.815559 2.171117 8.357603 7.720209 0.000000 4.147471 4.319714 4.328820 2.859427 4.802295 5.486607 2.190428 6.308770 6.848662 3.402246 7.160543 2.799995 1.106906 3.820194 2.710950 2.177901 4.558498 3.676583 4.609783 4.510063 5.994565 4.695075 4.405641 4.853690 5.542561 5.634668 2.595105 3.090382 6.830316 6.552279 7.096551 7.670510 4.222509 2.892756 8.199528 7.280469 1.779347 0.000000 3.227536 1.020827 2.830164 2.930413 4.309035 3.021540 3.521724 4.909402 3.824749 2.148598 5.016997 4.309465 4.457934 4.772154 5.511621 5.555306 6.181138 6.768999 2.077524 7.065163 2.574887 2.301947 4.701148 5.007686 3.927315 2.411358 4.355696 3.006438 5.982183 4.663381 3.439129 4.420866 2.471998 2.991467 5.736814 5.671107 4.126179 5.120427 0.000000 5.251563 3.962754 3.494283 2.831155 4.432999 3.147214 4.269756 5.571315 4.607407 2.642572 5.381285 2.192041 4.752874 1.094417 3.429310 6.273048 2.152703 3.903031 5.051840 3.425856 6.350283 4.362862 5.067729 4.089779 2.598096 2.977597 4.847421 4.919228 6.342440 6.176065 5.279968 4.840591 1.944451 2.939134 6.426412 5.160917 4.744773 4.417282 4.292177 0.000000 6.033253 5.225750 3.539543 2.788980 3.187784 4.702626 2.592545 4.660348 5.809232 4.182119 5.615949 2.183062 2.986589 3.423797 1.094251 3.691750 3.901373 2.158512 6.032053 3.429964 7.282849 4.232078 2.748675 2.892045 4.534609 5.325417 2.061074 3.624662 4.885713 5.192131 6.287887 6.670807 4.740264 4.295923 6.632470 5.533636 3.953545 2.539193 5.650225 4.351218 0.000000 5.323568 5.553815 5.218883 4.276305 5.219274 6.705642 2.836398 6.476039 7.733161 5.143798 7.727553 4.638274 2.205181 5.951945 4.145586 1.107527 6.691267 5.145003 5.642425 6.357473 6.636998 5.231817 4.352060 5.541775 6.985338 7.056722 2.515299 3.245336 6.765784 6.459689 7.772294 8.740111 6.143815 4.905266 8.608804 8.030265 3.103676 2.541600 6.161543 6.602909 3.279975 0.000000 4.137126 4.716173 5.223201 4.324298 5.613173 6.662219 2.809426 6.739413 7.643079 4.756329 7.902652 5.171067 2.199365 6.422294 5.150827 1.106841 7.419337 6.346448 4.453271 7.397564 5.219936 4.913130 4.869534 6.190918 7.173300 6.795198 2.990328 2.630688 7.235199 6.482538 7.457373 8.637933 5.852107 4.505541 8.724164 8.400043 2.540929 3.105398 5.334118 6.811600 4.454648 1.787660 0.000000 4.569044 5.535691 6.081554 4.838573 6.461093 7.439846 3.523554 7.792910 8.628859 5.201600 8.892647 5.222595 2.200408 6.325425 4.995981 1.105344 7.079778 5.918434 5.256481 6.910901 6.292292 6.049058 5.758472 6.776395 7.731776 7.544024 3.733397 3.821108 8.239093 7.744043 8.621321 9.560769 6.212280 4.628286 9.820329 9.209357 2.505781 2.530689 6.339785 6.828308 4.416661 1.788031 1.784828 0.000000 7.360944 6.365684 5.426859 4.776783 5.834230 5.096909 5.997153 6.963124 6.352546 4.958513 6.737998 3.461138 6.221692 2.173218 3.903491 7.611100 1.096168 3.429715 7.372515 2.178471 8.746395 6.457545 6.395992 5.070605 4.177926 5.197834 6.299556 6.881829 7.448580 7.806483 7.241408 6.448417 4.387364 4.989541 7.757160 6.143686 6.400329 5.500419 6.734937 2.461566 4.997515 7.731861 8.387991 8.009979 0.000000 7.945780 7.226782 5.462474 4.759505 4.961534 6.182633 4.956547 6.263696 7.274041 5.929972 6.929561 3.461166 5.015925 3.905336 2.171979 5.688900 3.429608 1.096164 8.083666 2.179953 9.453384 6.377435 4.782620 4.170218 5.592643 6.822639 4.533099 6.035860 6.260443 7.060610 8.010053 7.916085 6.162915 5.898036 7.931220 6.460764 5.848462 4.157754 7.678501 4.999188 2.472180 5.205446 6.632105 6.099548 4.343173 0.000000 8.516341 7.702045 6.219429 5.522721 6.074388 6.365590 6.290098 7.281730 7.526129 6.251307 7.439177 3.972982 6.355406 3.447463 3.446136 7.408895 2.183513 2.184966 8.653174 1.095696 10.088106 7.282850 6.317159 5.129934 5.476936 6.802156 6.214787 7.349205 7.441449 8.206157 8.433863 7.849682 6.058163 6.192070 8.452049 6.753192 6.873184 5.425362 8.136805 4.327657 4.334007 7.207820 8.349430 7.738419 2.518662 2.520653 0.000000 2.758832 3.194071 5.617772 5.296399 6.818711 6.282626 4.867476 7.415900 6.926784 4.520405 7.914559 6.736408 5.099568 7.456155 7.646312 5.466163 8.826709 8.987477 2.156624 9.525992 1.103604 4.793979 6.732598 7.677329 7.193175 5.768475 5.697922 3.942872 8.355785 6.828969 6.267773 7.600875 5.242554 4.633911 8.494776 8.715446 4.446841 6.091422 3.357525 7.116110 7.455127 6.333438 4.750348 5.951802 9.462358 9.729245 10.599823 0.000000 3.369201 2.579958 4.857282 4.914648 6.173320 5.140503 4.979398 6.557092 5.592723 4.050140 6.753874 6.374253 5.622389 6.909050 7.475190 6.333224 8.316527 8.792787 2.216977 9.175653 1.104224 4.022250 6.362540 7.026100 6.116685 4.507299 5.804752 4.111072 7.589166 5.997541 4.868428 6.123340 4.480998 4.518566 7.255908 7.577542 5.071070 6.507421 2.237711 6.402997 7.443813 7.088164 5.768953 6.990475 8.853386 9.640600 10.253269 1.795962 0.000000 2.758022 3.191679 6.056448 5.688878 7.470273 6.333893 5.692448 8.078766 7.037895 4.498696 8.272782 6.996794 5.884871 7.391963 8.121334 6.578665 8.738530 9.364860 2.156004 9.650575 1.103708 5.394662 7.610311 8.209889 7.165670 5.554327 6.668506 4.958338 9.113977 7.619240 6.448487 7.488555 4.903456 4.567244 8.868968 8.991905 5.052767 6.705026 3.341373 6.820888 8.162827 7.515196 6.067856 6.979224 9.188804 10.231973 10.690672 1.775830 1.795874 0.000000 0.3150645 0.2471864 0.1839938 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= 259 259 259 259 260 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 17020 NPrTT= 84783 LenC2= 15490 LenP2D= 48812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 8.24D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 259 260 260 261 262 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -869.704735403977 -869.760967845750 -0.056232441772 -870.068978557099 -0.308010711350 -868.764529322681 1.304449234418 -870.065555873910 -1.301026551228 -870.213988829866 -0.148432955956 -870.214700297130 -0.000711467264 -870.215173025917 -0.000472728787 -870.215197262957 -0.000024237040 -870.215324814513 -0.000127551556 -870.215323384250 0.000001430263 -870.215325848177 -0.000002463928 -870.215325866344 -0.000000018167 -870.215325954340 -0.000000087996 -870.215325959718 -0.000000005378 -870.215325959910 -0.000000000192 -870.215325959958 -0.000000000048 -870.215325959979 -0.000000000020 -870.215325960 18 8.663229112525e+02 -5.614630147296e+03 2.081985949984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644839. IVT= 237338 IEndB= 237338 NGot= 939524096 MDV= 289611678 LenX= 289611678 LenY= 289539413 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.94589738e-01 -1.37677374e+00 1.70293553e-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 8 7 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 -0.015853619 0.066783186 -0.004525427 0.005319842 0.014253790 0.002153766 0.001993072 0.001105820 -0.002254930 -0.006982620 -0.001679702 0.001161937 -0.000972489 -0.000324611 0.005099463 -0.000668017 -0.001995006 -0.002548730 0.002064870 0.001294052 0.001087443 0.004398716 -0.000942217 0.006088474 0.002731469 -0.003452137 -0.006586064 -0.001892647 0.002685562 -0.010176651 0.003252116 -0.006172061 0.000764324 -0.008376359 -0.003874693 0.001842037 -0.005456165 0.003219350 -0.006725917 -0.001462027 -0.002008652 -0.006405564 -0.000114598 0.000770001 0.006802851 -0.002853729 0.005104641 -0.000537975 0.002716214 0.000956983 -0.009455103 0.004557304 0.003715199 0.007867896 0.021038339 -0.058467076 -0.002382172 0.007805199 0.005862102 -0.002417577 -0.016315576 -0.003705046 0.002703818 0.002285131 0.001023841 0.000597994 0.000784913 -0.002422870 0.000327779 -0.000424133 -0.001057697 -0.001431688 -0.000137425 -0.000428629 0.001476532 -0.000517211 -0.001843762 -0.001156786 -0.003769887 0.001947693 -0.001154459 -0.000807905 -0.001450263 -0.000668768 0.001010078 -0.000232487 0.001063224 -0.002517149 -0.000907108 -0.000587770 -0.002321655 -0.000720146 0.001596791 0.000561525 -0.000798375 -0.001186509 -0.005386032 0.002032960 0.006412560 -0.000774433 -0.012179623 0.001176777 0.000336116 -0.001741553 0.000218300 0.000410498 0.001914678 -0.000493670 0.003776681 -0.000126783 0.004978549 0.001163752 -0.000598637 0.001619228 -0.003642760 -0.007250917 -0.000327183 0.000220465 0.000455007 -0.002100519 0.000004480 0.000557574 0.001562413 0.006327151 -0.000198269 0.005205023 -0.004657271 -0.005160564 0.002420564 -0.002641112 0.005576205 0.000400030 0.001427127 0.000608756 -0.004800426 0.002459419 0.002246250 0.003816377 0.004521789 0.003530890 -0.001290370 0.002942328 -0.003451156 0.004723893 0.002361032 -0.004032597 -0.003699416 0.002075193 0.001578098 -0.000254370 0.066783186 0.008507971 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -870.226960205380 -870.227147817262 -0.000187611882 -870.227147652685 0.000000164577 -870.227317183246 -0.000169530561 -870.227310822064 0.000006361182 -870.227318438528 -0.000007616465 -870.227318514134 -0.000000075605 -870.227318529154 -0.000000015020 -870.227318529788 -0.000000000634 -870.227318530003 -0.000000000215 -870.227318529975 0.000000000028 -870.227318530 11 8.655255049429e+02 -5.563956887518e+03 2.057099766540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644839. IVT= 237338 IEndB= 237338 NGot= 939524096 MDV= 289611678 LenX= 289611678 LenY= 289539413 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= 36046 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.724843 -14.025613 -9.998247 -9.926090 -9.920010 -9.912988 -9.904220 -9.904094 -9.903618 -9.903289 -9.902128 -9.901469 -9.899713 -9.892984 -9.892075 -9.888878 -9.888702 -9.885445 -9.883187 -9.871452 -9.869944 -0.938480 -0.841789 -0.780201 -0.755727 -0.727492 -0.686109 -0.678326 -0.671354 -0.666032 -0.665063 -0.637847 -0.608320 -0.566036 -0.546046 -0.545648 -0.538426 -0.528009 -0.515265 -0.495525 -0.492520 -0.456108 -0.446408 -0.428162 -0.417009 -0.414331 -0.404307 -0.396976 -0.393004 -0.387945 -0.386859 -0.384875 -0.369747 -0.364913 -0.362411 -0.361505 -0.346811 -0.338577 -0.334434 -0.330736 -0.327445 -0.319906 -0.316612 -0.310271 -0.308801 -0.303257 -0.299415 -0.296245 -0.285179 -0.278604 -0.273888 -0.268622 -0.265543 -0.254062 -0.250038 -0.223096 -0.217334 -0.209036 -0.197190 -0.036780 -0.035520 -0.016453 0.038452 0.068319 0.086311 0.090616 0.094633 0.096074 0.101242 0.107563 0.109537 0.112730 0.120462 0.122929 0.127194 0.131921 0.134264 0.135521 0.138251 0.140409 0.146250 0.149555 0.154605 0.163013 0.167416 0.169695 0.174978 0.176226 0.183990 0.186204 0.189117 0.192062 0.193442 0.197465 0.201856 0.203572 0.208568 0.216101 0.217175 0.220480 0.223463 0.226253 0.228115 0.237298 0.245841 0.248952 0.254534 0.255311 0.259856 0.272014 0.273151 0.279997 0.287503 0.290445 0.299994 0.301403 0.307336 0.315918 0.320133 0.322293 0.329041 0.331786 0.342120 0.347598 0.351960 0.355824 0.360685 0.366952 0.372609 0.377625 0.385594 0.390914 0.397269 0.407212 0.412503 0.415109 0.416729 0.425719 0.426299 0.433013 0.444397 0.453540 0.462930 0.473042 0.480392 0.482654 0.488973 0.498516 0.510425 0.519021 0.520427 0.524607 0.536716 0.539947 0.550478 0.579528 0.591362 0.593801 0.604019 0.618549 0.625758 0.632684 0.654963 0.668446 0.681452 0.685195 0.695107 0.704190 0.721026 0.729625 0.767452 0.775270 0.807361 0.807934 0.834422 0.834833 0.850970 0.869182 0.880174 0.905427 0.907837 0.920145 0.921908 0.944059 0.964450 0.966897 0.975528 0.983263 1.009380 1.014183 1.025196 1.060068 1.064509 1.071693 1.080868 1.087349 1.098543 1.103547 1.105510 1.109578 1.112487 1.125912 1.139412 1.151129 1.164928 1.171756 1.174746 1.191659 1.197190 1.217010 1.236021 1.249885 1.263878 1.279765 1.296955 1.307815 1.319971 1.340238 1.377232 1.387736 1.415765 1.472686 1.514033 1.537824 1.561736 1.599341 1.712926 22.351131 22.407137 22.484727 22.560978 22.561951 22.584874 22.604885 22.611490 22.615975 22.639183 22.658430 22.673512 22.680113 22.689739 22.711410 22.721371 22.733549 22.755761 22.798703 31.496738 41.564557 29.117710 22.045593 15.959087 15.956985 15.958965 15.954737 15.958377 15.955242 15.955219 15.956170 15.955329 15.954104 15.953995 15.958257 15.956917 15.958459 15.958064 15.956992 15.956815 15.957637 15.957585 2.447206 2.075766 1.441445 1.358283 1.388807 1.387674 1.484418 1.568683 1.428603 1.507626 1.507888 1.424572 1.458413 1.385743 1.421607 1.455047 1.594579 1.347891 1.263875 1.118551 1.056489 1.331049 1.008088 1.145416 1.389234 1.191966 1.210078 1.038139 1.081800 0.995536 1.079996 1.195593 1.115110 1.091739 1.159482 1.302433 1.535239 1.399861 1.548222 1.223006 1.087436 1.201225 1.242281 1.370960 1.265716 1.251206 1.153253 1.289306 1.295631 1.244296 1.215372 1.151517 1.381031 1.418035 1.151551 1.423312 1.773850 2.339381 1.434195 1.390785 2.090667 1.189009 1.143971 1.141836 1.320139 1.009113 1.392511 1.256419 1.137824 1.138452 1.132940 1.216847 1.208537 1.249009 1.075806 1.209846 1.162760 1.122650 1.328401 1.164704 1.229239 1.061417 1.199287 1.310319 1.122871 1.226432 1.371935 1.207392 1.291389 1.303060 1.118235 1.411141 1.402375 1.326047 1.406888 1.282954 1.318888 1.342166 1.245510 1.357198 1.120871 1.180034 1.413340 1.305816 1.409652 1.421882 1.418070 1.352805 1.268061 1.494466 1.290068 1.540322 1.402388 1.498802 1.467294 1.591454 1.538458 1.511945 1.530386 1.467896 1.555336 1.951367 1.513674 1.623802 1.667413 1.715464 1.665522 1.732912 1.764617 2.023601 1.964959 2.511124 1.889493 1.886091 2.098251 2.169982 2.191095 2.116623 2.133649 2.237205 2.013420 2.231572 2.215798 2.202061 2.105450 2.292491 2.572203 2.116437 2.421847 2.450999 2.226655 2.274915 2.445215 1.818866 1.921283 1.840689 1.916500 2.004236 2.514225 2.401922 2.561503 1.875369 2.123156 2.070006 2.070893 1.988085 2.192220 1.904037 2.589513 2.446071 2.465665 2.328124 2.340690 2.632364 2.556839 2.520010 2.672257 2.982613 2.862447 2.894452 2.895123 2.933247 2.926552 3.026202 2.942752 3.089293 2.898154 2.970355 2.938079 3.094227 2.708642 2.779004 2.703274 2.896151 2.907259 2.753756 2.676395 2.828769 2.650253 2.641533 2.731301 2.778053 2.692257 2.709984 2.769332 2.760119 2.712087 2.744015 2.732911 2.655799 2.704210 2.706930 2.696034 2.797876 2.986481 2.886171 2.865384 3.122625 2.792197 2.830958 2.958508 3.044464 3.410510 3.128246 3.230111 5.006258 57.408237 57.406474 57.419024 57.407589 57.411497 57.409341 57.394011 57.394746 57.408940 57.404830 57.384111 57.392920 57.376105 57.392837 57.389952 57.395653 57.392662 57.399483 57.386516 80.072966 105.846100 8.655255049429D+02 PT18098.800S 2018-03-25T12:56:12.000+02:00 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 O N 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 -0.243058 -0.350108 -0.032540 0.334588 -0.456728 -0.476249 -0.489620 -0.431893 -0.424888 -0.554884 -0.395489 0.377544 -0.410067 -0.355476 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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0.51533 0.26289 0.49854 0.20529 0.51968 0.26679 0.51895 0.24224 0.51157 0.29010 0.51107 0.27803 0.51119 0.26743 0.51672 0.25947 0.51668 0.25798 0.51603 0.25524 0.50423 0.24228 0.51115 0.27991 0.50400 0.24158 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 O N 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 -0.276161 -0.354777 -0.036000 0.326232 -0.451702 -0.487468 -0.469338 -0.417889 -0.410603 -0.562412 -0.384565 0.386844 -0.411662 -0.380006 -0.387448 -0.710241 -0.271399 -0.271126 0.244507 -0.246586 -0.778991 0.174346 0.196227 0.220746 0.231849 0.203585 0.182288 0.206271 0.200039 0.189108 0.183870 0.199833 0.224383 0.280074 0.199555 0.194249 0.268740 0.221774 0.296165 0.213526 0.238813 0.198330 0.210900 0.221385 0.223819 0.225331 0.228729 0.253493 0.208946 0.254413 0.00000 7.60073119e-01 -1.44998499e+00 -3.49966326e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9319 -3.6855 -0.0089 4.1612 -135.0391 -128.6739 -125.2464 16.6000 -1.9051 3.1773 -5.3860 0.9792 4.4068 16.6000 -1.9051 3.1773 45.0975 4.0124 -33.0283 16.3972 -31.4854 -1.3710 14.8547 9.2970 -4.1677 -10.6821 -4439.3567 -3398.6522 -1440.0353 309.7229 -2.7199 38.0722 -44.5943 32.4159 -78.1284 -1235.7129 -942.0823 -804.0295 4.5426 9.0948 35.5646 0 -870.2273185 6.871E-9 2.334E-5 -4.0043533,0.7280322,3.2763211,12.3417081,-1.416428,2.36227 C01[X(C19H29N1O1)] 0.7600731 -1.449985 -0.0034997 @ 0.000008792 0.000096676 0.000044549 -0.000055451 0.000050617 -0.000019984 0.000058878 -0.000018032 0.000002485 0.000007353 0.000013087 -0.000006096 0.000010823 -0.000026348 -0.000031990 -0.000004043 -0.000013383 0.000028282 -0.000006918 0.000034621 0.000003723 -0.000012835 -0.000005914 0.000008675 -0.000010041 0.000003166 0.000007346 0.000010272 -0.000000743 0.000006104 0.000006053 0.000009887 -0.000014359 0.000031397 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0.000010547 -0.000022493 -0.000007307 0.000003874 -0.000015734 0.000008078 -0.000006463 0.000011615 -0.000003835 -0.000005858 -0.000001050 -0.000003652 -0.000005609 0.000014159 0.000007999 -0.000001961 0.000007787 -0.000009069 0.000003929 -0.000006012 -0.000003003 0.000007501 -0.000002410 -0.000004554 -0.000011008 -0.000010840 -0.000005250 -0.000000379 -0.000004557 -0.000016061 0.000020095 0.000023464 0.000028252 0.000023814 0.000019983 0.000022604 0.000023807 258.20939999999985 AuxInfo=1/0/N:16,21,13,20,11,17,18,8,9,14,15,5,6,7,10,19,12,3,4,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,6.3,7.3,10.3,11.3,16.3,17.3,21.1/rA:50O1NCCCCCCCCCC3CC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s2s4;s8s9;s4;s7;s12;s12;s13;s14;s15;s1s2;s17s18;s19;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s2;s14;s15;s16;s16;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000278464 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C19H29NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.20939999999985 0 1 AuxInfo=1/0/N:16,21,13,20,11,17,18,8,9,14,15,5,6,7,10,19,12,3,4,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,6.3,7.3,10.3,11.3,16.3,17.3,21.1/rA:50O1NCCCCCCCCCC3CC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s2s4;s8s9;s4;s7;s12;s12;s13;s14;s15;s1s2;s17s18;s19;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s2;s14;s15;s16;s16;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29592.inp" -scrdir="/scratch/" chk=000278464-Freq.chk nprocshared=4 mem=7GB #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 000278464 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 16 14 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 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000349 0.000074 0.131946 0.024440 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.326624e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1771.1042795718 268 620 268 79 79 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.20939999999985 AuxInfo=1/0/N:16,21,13,20,11,17,18,8,9,14,15,5,6,7,10,19,12,3,4,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,6.3,7.3,10.3,11.3,16.3,17.3,21.1/rA:50O1NCCCCCCCCCC3CC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s2s4;s8s9;s4;s7;s12;s12;s13;s14;s15;s1s2;s17s18;s19;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s2;s14;s15;s16;s16;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332645 0.000000 5.016661 3.023256 0.000000 3.993846 2.555837 1.597870 0.000000 6.338152 4.509025 1.555031 2.644074 0.000000 5.673912 3.451745 1.554670 2.653359 2.524513 0.000000 3.783949 3.021069 2.560415 1.567193 3.152189 3.972350 0.000000 7.404997 5.381484 2.570846 4.013067 1.548253 2.969144 4.494564 0.000000 6.844435 4.529555 2.571569 4.020467 2.967734 1.549433 5.108792 2.540183 0.000000 2.890451 1.471728 2.589187 1.572135 4.000937 3.032764 2.533993 5.158379 4.446696 0.000000 7.856819 5.629230 3.024096 4.550115 2.556598 2.559129 5.429785 1.544951 1.544978 5.399318 0.000000 5.039763 3.885103 2.580205 1.550552 3.074560 3.228340 2.587745 4.544008 4.650091 2.548014 4.962479 0.000000 3.460808 3.677008 4.004329 2.654465 4.600899 5.279923 1.548641 6.007027 6.546812 3.104295 6.925869 3.180596 0.000000 5.552744 4.381099 3.406595 2.604507 4.033627 3.419497 3.887355 5.322513 4.870022 2.953609 5.355135 1.422846 4.319625 0.000000 5.985488 5.072897 3.440660 2.588049 3.321660 4.306448 2.959239 4.816399 5.545550 3.824864 5.492849 1.422985 3.330877 2.423175 0.000000 4.309651 4.847207 5.105178 3.997083 5.430985 6.525667 2.556826 6.720645 7.640034 4.547585 7.854064 4.539664 1.544710 5.767179 4.357929 0.000000 6.788570 5.780546 4.636383 3.908428 4.953908 4.570699 5.030824 6.193209 5.887917 4.336391 6.172968 2.477318 5.285232 1.413286 2.807414 6.630917 0.000000 7.147923 6.321848 4.659761 3.896502 4.389468 5.267692 4.350398 5.760058 6.457517 4.972413 6.290783 2.477255 4.510527 2.809265 1.411253 5.445426 2.431632 0.000000 1.269672 1.387268 4.289865 3.632497 5.688964 4.834257 3.625161 6.569397 5.843281 2.518609 6.927736 4.915650 3.832281 5.448823 5.985738 4.750280 6.798286 7.236546 0.000000 7.509811 6.631457 5.165931 4.427067 5.114725 5.390082 5.229867 6.396638 6.618812 5.190790 6.609728 2.877292 5.376085 2.452186 2.450761 6.503858 1.411732 1.413158 7.599375 0.000000 2.448363 2.465200 5.150724 4.858842 6.498566 5.591475 4.760372 7.101573 6.280337 3.865968 7.412383 6.262239 5.104764 6.814459 7.323226 5.768402 8.196020 8.624115 1.527808 9.020860 0.000000 4.705998 2.688098 1.115238 2.175839 2.154760 2.168012 2.633478 2.756006 2.768707 2.823650 3.331179 3.500861 4.113836 4.386579 4.323102 5.034774 5.678942 5.628015 3.816429 6.215288 4.415816 0.000000 6.305347 4.770540 2.203797 2.843935 1.105699 3.499504 2.768486 2.176910 3.979181 4.317299 3.505927 3.327996 4.141720 4.534370 3.242837 4.704762 5.415749 4.385601 5.772478 5.365568 6.582883 2.516890 0.000000 6.870415 5.109076 2.185029 2.920487 1.108118 2.781348 3.636995 2.178948 3.359464 4.313228 2.822850 2.755688 4.904340 3.530851 2.800149 5.823614 4.199324 3.602419 6.335104 4.240706 7.292101 3.077016 1.777558 0.000000 6.246113 4.181519 2.184858 2.926858 2.783508 1.108581 4.379668 3.365579 2.181180 3.409692 2.829674 2.927222 5.556832 2.787949 3.937111 6.874328 3.726347 4.650350 5.560361 4.573817 6.476678 3.086774 3.798536 2.580093 0.000000 5.106168 2.874532 2.213864 2.872975 3.506853 1.108038 4.229720 3.982624 2.173671 2.632716 3.506058 3.583027 5.377276 3.564681 4.860243 6.705724 4.804635 5.832634 4.224971 5.821206 4.943431 2.545857 4.375953 3.803559 1.776431 0.000000 4.855394 4.010129 2.761099 2.204109 2.755322 4.279624 1.106786 4.079002 5.238633 3.505893 5.236961 2.868940 2.169216 4.281922 2.768727 2.689927 5.259116 4.116296 4.663989 5.204684 5.682167 2.906986 2.047105 3.213834 4.612374 4.781673 0.000000 3.445994 2.633669 2.716692 2.172831 3.456840 4.102436 1.108999 4.530285 5.045757 2.735877 5.473581 3.519473 2.170978 4.723518 4.027967 2.827959 5.968544 5.431712 3.068357 6.275484 3.945652 2.314737 3.083072 4.198547 4.753940 4.249601 1.762821 0.000000 8.335972 6.404119 3.525897 4.821237 2.185878 3.971859 5.154886 1.107511 3.504458 6.100677 2.190520 5.149307 6.602508 5.957752 5.141887 7.173084 6.654095 5.929602 7.560949 6.650869 8.111468 3.766072 2.495313 2.502221 4.186187 5.027293 4.536869 5.274452 0.000000 7.206938 5.226718 2.842257 4.290326 2.184159 3.389514 4.534065 1.110469 2.827517 5.300204 2.179437 5.130420 6.069151 6.011420 5.475775 6.645977 7.017128 6.559973 6.288539 7.269860 6.611134 2.567329 2.499826 3.094336 4.057249 4.229932 4.168767 4.303706 1.779582 0.000000 6.601375 4.298622 2.841512 4.296903 3.386424 2.184024 5.169326 2.823481 1.110994 4.575580 2.176922 5.228609 6.627144 5.595619 6.155117 7.614172 6.736652 7.207440 5.487203 7.475111 5.674538 2.579670 4.224556 4.050636 3.095565 2.496939 5.354898 4.865941 3.836646 2.657181 0.000000 7.469349 5.151467 3.527400 4.832476 3.971287 2.188321 6.056690 3.505520 1.107656 5.050466 2.192045 5.310641 7.430291 5.254748 6.277490 8.606902 6.163299 7.056333 6.458432 7.015930 6.851494 3.781659 5.024533 4.180912 2.505844 2.488632 6.253289 6.022827 4.353313 3.840842 1.780432 0.000000 3.635929 2.092896 2.881922 2.217236 4.305839 2.736622 3.509100 5.344866 4.178281 1.103274 5.276184 2.754944 4.104352 2.624949 4.164903 5.593151 3.965999 5.120142 3.205728 5.052014 4.424844 3.298076 4.851168 4.458277 2.926870 2.112845 4.375341 3.762022 6.312325 5.608297 4.452702 4.562195 0.000000 2.406119 2.076632 3.550878 2.205238 4.830838 4.084663 2.747701 6.107455 5.534225 1.102212 6.435591 2.814608 2.714242 3.154141 3.932480 4.179847 4.388323 4.979252 2.557189 5.177992 4.066883 3.789578 4.993325 5.052803 4.324852 3.677260 3.786928 3.076485 6.988854 6.260430 5.675229 6.116580 1.775594 0.000000 8.709538 6.453122 4.022458 5.589077 3.519199 3.520396 6.383382 2.193330 2.191817 6.376580 1.107363 6.066355 7.907087 6.445674 6.565884 8.758206 7.236777 7.341863 7.704693 7.661361 8.020152 4.139319 4.347413 3.838405 3.843996 4.344038 6.154292 6.317548 2.543075 2.499256 2.495283 2.541609 6.244903 7.436904 0.000000 8.359342 6.175552 3.446710 4.787948 2.839159 2.842032 5.800463 2.179006 2.177904 5.699650 1.109552 4.847939 7.213188 5.054916 5.273710 8.212542 5.649419 5.844358 7.525570 6.027166 8.164192 4.035846 3.830153 2.654091 2.661983 3.830523 5.566912 6.037708 2.498099 3.092139 3.089798 2.499117 5.458158 6.675421 1.781010 0.000000 2.461377 3.208703 4.371090 2.964877 5.260391 5.469922 2.188005 6.613675 6.784827 2.816130 7.385441 3.636146 1.105443 4.536298 4.098820 2.170799 5.583764 5.233610 3.070103 5.892653 4.402028 4.376847 4.947083 5.612118 5.810196 5.339928 3.082560 2.473865 7.327773 6.611169 6.789868 7.591227 3.815559 2.171117 8.357603 7.720210 0.000000 4.147471 4.319714 4.328821 2.859427 4.802295 5.486607 2.190428 6.308771 6.848663 3.402247 7.160543 2.799996 1.106906 3.820194 2.710951 2.177901 4.558499 3.676584 4.609783 4.510063 5.994565 4.695076 4.405641 4.853691 5.542562 5.634669 2.595106 3.090382 6.830316 6.552279 7.096552 7.670511 4.222509 2.892756 8.199529 7.280470 1.779347 0.000000 3.227536 1.020827 2.830164 2.930413 4.309035 3.021541 3.521724 4.909402 3.824749 2.148598 5.016997 4.309465 4.457934 4.772154 5.511621 5.555306 6.181138 6.768999 2.077523 7.065163 2.574887 2.301948 4.701148 5.007686 3.927316 2.411358 4.355697 3.006438 5.982183 4.663382 3.439129 4.420867 2.471997 2.991467 5.736814 5.671108 4.126179 5.120427 0.000000 5.251564 3.962754 3.494283 2.831155 4.432999 3.147214 4.269756 5.571315 4.607408 2.642572 5.381285 2.192041 4.752873 1.094417 3.429310 6.273048 2.152703 3.903030 5.051841 3.425855 6.350283 4.362862 5.067729 4.089779 2.598097 2.977598 4.847422 4.919228 6.342440 6.176065 5.279969 4.840591 1.944451 2.939134 6.426412 5.160917 4.744773 4.417283 4.292177 0.000000 6.033254 5.225750 3.539544 2.788980 3.187784 4.702626 2.592545 4.660348 5.809233 4.182120 5.615950 2.183062 2.986589 3.423797 1.094252 3.691750 3.901373 2.158512 6.032054 3.429963 7.282849 4.232079 2.748675 2.892046 4.534609 5.325418 2.061074 3.624662 4.885713 5.192131 6.287888 6.670808 4.740265 4.295924 6.632470 5.533637 3.953546 2.539194 5.650225 4.351218 0.000000 5.323567 5.553815 5.218883 4.276305 5.219274 6.705642 2.836397 6.476039 7.733162 5.143798 7.727553 4.638274 2.205182 5.951945 4.145587 1.107526 6.691267 5.145004 5.642425 6.357473 6.636998 5.231817 4.352061 5.541776 6.985338 7.056722 2.515300 3.245336 6.765784 6.459689 7.772294 8.740112 6.143815 4.905266 8.608804 8.030265 3.103676 2.541600 6.161543 6.602909 3.279975 0.000000 4.137126 4.716173 5.223201 4.324298 5.613173 6.662219 2.809426 6.739413 7.643079 4.756330 7.902651 5.171067 2.199366 6.422294 5.150828 1.106842 7.419337 6.346449 4.453271 7.397564 5.219936 4.913131 4.869534 6.190919 7.173300 6.795199 2.990328 2.630689 7.235199 6.482538 7.457373 8.637934 5.852107 4.505541 8.724164 8.400044 2.540929 3.105398 5.334118 6.811600 4.454649 1.787660 0.000000 4.569044 5.535691 6.081555 4.838573 6.461092 7.439846 3.523554 7.792910 8.628860 5.201600 8.892647 5.222595 2.200408 6.325425 4.995982 1.105344 7.079778 5.918434 5.256482 6.910900 6.292292 6.049059 5.758472 6.776396 7.731776 7.544025 3.733397 3.821109 8.239092 7.744043 8.621321 9.560769 6.212280 4.628286 9.820329 9.209358 2.505782 2.530688 6.339786 6.828308 4.416661 1.788030 1.784829 0.000000 7.360944 6.365683 5.426858 4.776782 5.834230 5.096908 5.997153 6.963124 6.352546 4.958512 6.737997 3.461138 6.221692 2.173218 3.903490 7.611100 1.096167 3.429714 7.372515 2.178471 8.746395 6.457544 6.395992 5.070604 4.177925 5.197834 6.299556 6.881828 7.448579 7.806483 7.241408 6.448417 4.387364 4.989541 7.757160 6.143686 6.400328 5.500419 6.734936 2.461565 4.997514 7.731861 8.387991 8.009979 0.000000 7.945781 7.226782 5.462475 4.759505 4.961534 6.182633 4.956547 6.263696 7.274041 5.929973 6.929562 3.461167 5.015925 3.905337 2.171979 5.688900 3.429609 1.096165 8.083667 2.179953 9.453384 6.377435 4.782621 4.170219 5.592644 6.822640 4.533099 6.035860 6.260443 7.060611 8.010053 7.916086 6.162915 5.898036 7.931220 6.460765 5.848462 4.157754 7.678502 4.999188 2.472180 5.205446 6.632105 6.099547 4.343173 0.000000 8.516341 7.702045 6.219429 5.522721 6.074388 6.365590 6.290098 7.281730 7.526129 6.251307 7.439178 3.972982 6.355406 3.447464 3.446135 7.408895 2.183513 2.184966 8.653174 1.095697 10.088107 7.282850 6.317159 5.129934 5.476936 6.802157 6.214787 7.349205 7.441449 8.206157 8.433863 7.849683 6.058163 6.192070 8.452049 6.753193 6.873184 5.425362 8.136806 4.327656 4.334007 7.207821 8.349431 7.738419 2.518662 2.520654 0.000000 2.758831 3.194072 5.617772 5.296399 6.818711 6.282627 4.867476 7.415901 6.926785 4.520405 7.914559 6.736408 5.099568 7.456155 7.646312 5.466163 8.826709 8.987477 2.156623 9.525992 1.103604 4.793979 6.732599 7.677329 7.193176 5.768475 5.697923 3.942872 8.355785 6.828969 6.267774 7.600876 5.242554 4.633911 8.494777 8.715446 4.446841 6.091422 3.357525 7.116110 7.455128 6.333438 4.750348 5.951802 9.462357 9.729245 10.599823 0.000000 3.369202 2.579958 4.857282 4.914648 6.173320 5.140503 4.979398 6.557092 5.592723 4.050140 6.753874 6.374253 5.622389 6.909050 7.475191 6.333224 8.316527 8.792788 2.216977 9.175652 1.104225 4.022251 6.362540 7.026100 6.116685 4.507299 5.804753 4.111072 7.589166 5.997541 4.868428 6.123340 4.480998 4.518566 7.255908 7.577542 5.071070 6.507422 2.237711 6.402998 7.443813 7.088164 5.768954 6.990476 8.853386 9.640601 10.253269 1.795962 0.000000 2.758021 3.191679 6.056448 5.688878 7.470273 6.333893 5.692448 8.078766 7.037895 4.498695 8.272781 6.996794 5.884871 7.391962 8.121334 6.578665 8.738529 9.364860 2.156004 9.650574 1.103708 5.394662 7.610310 8.209889 7.165670 5.554326 6.668506 4.958338 9.113976 7.619240 6.448486 7.488556 4.903456 4.567243 8.868968 8.991905 5.052767 6.705025 3.341372 6.820888 8.162827 7.515195 6.067856 6.979224 9.188803 10.231973 10.690671 1.775830 1.795875 0.000000 C19H29NO 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 0 258.20939999999985 AuxInfo=1/0/N:16,21,13,20,11,17,18,8,9,14,15,5,6,7,10,19,12,3,4,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,6.3,7.3,10.3,11.3,16.3,17.3,21.1/rA:50O1NCCCCCCCCCC3CC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s2s4;s8s9;s4;s7;s12;s12;s13;s14;s15;s1s2;s17s18;s19;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s2;s14;s15;s16;s16;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3150645 0.2471864 0.1839938 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= 17020 NPrTT= 84783 LenC2= 15490 LenP2D= 48812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 8.24D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 259 259 260 260 260 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -869.729877199644 -869.728511409735 0.001365789909 -870.036765269059 -0.308253859324 -868.897518272411 1.139246996649 -870.122181453624 -1.224663181213 -870.224787549266 -0.102606095642 -870.226772380284 -0.001984831018 -870.227364109202 -0.000591728918 -870.227386604659 -0.000022495457 -870.227237892624 0.000148712035 -870.227235663031 0.000002229593 -870.227239288628 -0.000003625597 -870.227239261533 0.000000027095 -870.227239488338 -0.000000226806 -870.227239492872 -0.000000004534 -870.227239493015 -0.000000000143 -870.227239493103 -0.000000000088 -870.227239493073 0.000000000030 -870.227239493 18 8.655258930854e+02 -5.563957291131e+03 2.057099878981e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645291. IVT= 237790 IEndB= 237790 NGot= 939524096 MDV= 289611226 LenX= 289611226 LenY= 289538961 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= 36046 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659421952. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 2.76D+02 7.10D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 8.17D+01 2.57D+00. 150 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 1.75D-01 3.49D-02. 150 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 5.05D-05 4.48D-04. 65 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 8.67D-09 1.13D-05. 3 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 1.04D-12 7.19D-08. 1 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 7.77D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 669 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.805 19.374 208.860 8.882 -3.242 187.253 369.683 42.099 340.423 16.168 -9.132 348.604 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6396.600S 2018-03-25T13:23:03.000+02:00 -18.72485 -14.02560 -9.99825 -9.92608 -9.92001 -9.91299 -9.90421 -9.90410 -9.90362 -9.90329 -9.90213 -9.90147 -9.89971 -9.89298 -9.89207 -9.88887 -9.88870 -9.88543 -9.88318 -9.87145 -9.86994 -0.93848 -0.84179 -0.78020 -0.75572 -0.72749 -0.68611 -0.67832 -0.67135 -0.66603 -0.66506 -0.63785 -0.60832 -0.56604 -0.54605 -0.54565 -0.53842 -0.52801 -0.51526 -0.49553 -0.49252 -0.45611 -0.44641 -0.42814 -0.41701 -0.41433 -0.40431 -0.39698 -0.39300 -0.38794 -0.38686 -0.38488 -0.36975 -0.36491 -0.36241 -0.36150 -0.34681 -0.33858 -0.33443 -0.33074 -0.32745 -0.31991 -0.31661 -0.31027 -0.30880 -0.30326 -0.29942 -0.29625 -0.28518 -0.27861 -0.27389 -0.26862 -0.26554 -0.25406 -0.25004 -0.22310 -0.21733 -0.20903 -0.19719 -0.03678 -0.03552 -0.01645 0.03845 0.06832 0.08632 0.09062 0.09463 0.09607 0.10124 0.10757 0.10954 0.11273 0.12046 0.12294 0.12719 0.13192 0.13427 0.13552 0.13825 0.14041 0.14625 0.14956 0.15460 0.16301 0.16742 0.16970 0.17498 0.17622 0.18399 0.18621 0.18911 0.19206 0.19345 0.19746 0.20187 0.20357 0.20857 0.21610 0.21718 0.22048 0.22346 0.22625 0.22812 0.23729 0.24584 0.24896 0.25454 0.25531 0.25987 0.27202 0.27315 0.28000 0.28749 0.29043 0.29999 0.30141 0.30733 0.31592 0.32013 0.32230 0.32906 0.33180 0.34212 0.34760 0.35196 0.35583 0.36068 0.36696 0.37261 0.37762 0.38559 0.39091 0.39729 0.40722 0.41251 0.41510 0.41671 0.42570 0.42631 0.43301 0.44440 0.45354 0.46292 0.47304 0.48039 0.48265 0.48897 0.49853 0.51042 0.51900 0.52042 0.52462 0.53675 0.53995 0.55049 0.57954 0.59136 0.59379 0.60401 0.61857 0.62577 0.63269 0.65496 0.66844 0.68146 0.68520 0.69511 0.70422 0.72104 0.72963 0.76744 0.77525 0.80736 0.80796 0.83443 0.83485 0.85099 0.86920 0.88019 0.90543 0.90784 0.92015 0.92191 0.94407 0.96446 0.96690 0.97553 0.98326 1.00937 1.01417 1.02520 1.06006 1.06451 1.07169 1.08086 1.08734 1.09855 1.10355 1.10552 1.10957 1.11249 1.12591 1.13942 1.15113 1.16493 1.17176 1.17476 1.19166 1.19719 1.21701 1.23602 1.24988 1.26388 1.27978 1.29696 1.30782 1.31998 1.34024 1.37723 1.38774 1.41577 1.47268 1.51403 1.53782 1.56173 1.59935 1.71291 22.35113 22.40714 22.48473 22.56098 22.56195 22.58487 22.60489 22.61149 22.61598 22.63919 22.65843 22.67351 22.68012 22.68974 22.71141 22.72138 22.73355 22.75576 22.79870 31.49675 41.56455 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 O N 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 -0.276128 -0.354707 -0.035380 0.326161 -0.451643 -0.487576 -0.469578 -0.418137 -0.410738 -0.562257 -0.384363 0.386899 -0.411536 -0.379951 -0.387565 -0.710221 -0.271421 -0.271168 0.244422 -0.246600 -0.778951 0.174171 0.196228 0.220703 0.231851 0.203587 0.182299 0.206337 0.200052 0.189129 0.183876 0.199841 0.224301 0.280108 0.199547 0.194202 0.268722 0.221747 0.296111 0.213539 0.238776 0.198309 0.210893 0.221370 0.223828 0.225345 0.228736 0.253491 0.208935 0.254404 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 O N C C C C C C C C C C C C C C C C C C C -0.276128 -0.058595 0.138790 0.326161 -0.034712 -0.052138 -0.080942 -0.028956 -0.027020 -0.057848 0.009386 0.386899 0.078933 -0.166412 -0.148790 -0.079649 -0.047593 -0.045823 0.244422 -0.017864 -0.062121 0.00000 -7.80845384e-01 1.43512493e+00 1.06608581e-01 2.29804552e+02 1.93738024e+01 2.08860211e+02 8.88178518e+00 -3.24177298e+00 1.87252755e+02 -15.6398 -7.7685 -0.0006 0.0003 0.0003 2.8159 24.4689 32.5977 51.2557 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.0123 32.3350 51.2235 62.3044 63.2639 65.7655 66.6426 78.0753 101.4415 128.3977 147.9554 171.8139 201.2112 216.2741 228.8518 241.3943 262.6584 272.3550 284.8847 294.4175 319.4071 335.8843 371.6137 403.2212 429.4774 430.9634 448.7228 452.9908 496.5986 510.5364 534.2207 590.0790 601.7946 616.7746 619.6767 641.0088 704.1741 712.5519 750.0070 772.9287 787.0898 794.2071 833.2470 839.6672 851.6637 854.2191 875.0051 895.1092 908.6283 915.1020 917.8494 927.3851 947.3801 976.2784 977.4996 991.2929 994.0382 1005.1171 1030.0683 1038.7461 1040.6698 1051.7146 1055.6397 1060.9432 1075.0266 1084.3825 1094.8994 1098.9464 1112.9036 1124.8497 1133.9289 1143.7435 1174.3066 1187.9845 1191.3647 1203.3172 1234.9488 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