Gaussian 09 GINC-KIMIK2032 CBGUSER 000213641 EM64L-G09RevD.01 16-Nov-2017 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 334.2655999999998 0 1 AuxInfo=1/0/N:20,27,25,26,21,22,23,24,17,18,11,6,7,10,8,9,14,19,12,5,13,15,16,3,4,2,1/E:(3,4)(7,8)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,21.3,22.3,23.3,27.1/rA:54O1NNNCCCCCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s2s7;s2;s10;s11;s12;s4s12;s4s13;s1s3;s13;s15;s16;s4;s17;s18s21;s19;s19;s23;s24;s25s26;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s14;s17;s18;s20;s20;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15442.inp" -scrdir="/scratch/" chk=000213641.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 000213641 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 17 17 18 18 19 19 20 20 20 21 21 22 23 23 24 24 25 25 26 26 27 16 8 9 10 5 16 41 14 15 20 6 7 28 8 29 30 9 31 32 33 34 35 36 11 37 38 12 39 40 13 14 15 17 42 18 19 21 43 22 44 23 24 45 46 47 22 48 49 25 50 26 51 27 52 27 53 54 1.2205 1.4993 1.5 1.5003 1.4887 1.3943 1.0133 1.4095 1.4014 1.4653 1.5408 1.5409 1.1279 1.5353 1.1102 1.1059 1.5355 1.106 1.1101 1.1109 1.1134 1.1128 1.1108 1.5425 1.1106 1.1121 1.4844 1.1101 1.1109 1.442 1.3897 1.4386 1.4086 1.0743 1.4123 1.5008 1.3828 1.0872 1.3816 1.0839 1.4009 1.4004 1.1031 1.1058 1.106 1.4217 1.0874 1.0891 1.3979 1.0913 1.3978 1.0894 1.3988 1.0891 1.3991 1.0888 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 5 5 16 14 14 15 3 3 3 6 6 7 5 5 5 8 8 29 5 5 5 9 9 31 2 2 2 6 6 33 2 2 2 7 7 35 2 2 2 11 11 37 10 10 10 12 12 39 11 11 13 12 12 15 4 4 12 4 4 13 1 1 3 13 13 21 15 15 22 16 16 23 4 4 4 45 45 46 17 17 22 18 18 21 19 19 25 19 19 26 23 23 27 24 24 27 25 25 26 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 9 10 10 16 41 41 15 20 20 6 7 28 7 28 28 8 29 30 29 30 30 9 31 32 31 32 32 6 33 34 33 34 34 7 35 36 35 36 36 11 37 38 37 38 38 12 39 40 39 40 40 13 14 14 15 17 17 12 42 42 13 18 18 3 19 19 21 43 43 22 44 44 23 24 24 45 46 47 46 47 47 22 48 48 21 49 49 25 50 50 26 51 51 27 52 52 27 53 53 26 54 54 110.7688 111.0903 110.6122 121.5624 116.9198 121.4809 108.865 125.4763 125.656 110.4103 110.6171 107.423 110.3299 109.0407 108.9474 112.8759 108.1784 110.4343 109.0725 109.8707 106.163 112.9531 110.3802 108.1985 109.8067 109.0673 106.1879 109.9449 112.9269 107.717 110.2817 109.2079 106.6218 109.8714 107.7563 113.0028 109.0529 110.2333 106.7833 109.062 113.4851 108.9886 110.0363 108.7476 106.398 110.5959 110.3702 109.3078 110.1148 111.1944 105.1273 125.9609 126.5218 107.5168 107.2109 133.8027 118.9862 109.1586 121.9441 128.8973 107.2487 130.9713 121.7799 121.4413 123.8478 114.708 118.9584 119.5957 121.4457 117.317 120.7752 121.9078 118.6294 120.9091 120.4362 111.1179 110.7422 110.7745 107.9712 107.9418 108.1723 121.3246 120.2335 118.4418 121.6338 119.9509 118.4152 119.6527 119.8748 120.469 119.6359 120.2916 120.0673 120.0575 119.8733 120.0681 120.0793 119.9135 120.0067 120.1326 119.9386 119.928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 16 16 16 41 41 41 5 5 41 41 15 15 20 20 14 14 20 20 14 14 14 15 15 15 3 3 3 7 7 7 28 28 28 3 3 3 6 6 6 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 2 2 2 37 37 37 38 38 38 10 10 39 39 40 40 11 11 14 14 11 11 13 13 12 12 17 17 12 12 15 15 4 4 13 13 1 1 3 3 13 13 43 43 15 15 44 44 16 16 24 24 16 16 23 23 17 17 48 48 19 19 50 50 19 19 51 51 23 23 52 52 24 24 53 53 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 5 5 16 16 16 16 14 14 14 14 15 15 15 15 20 20 20 20 20 20 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 6 33 34 6 33 34 7 35 36 7 35 36 11 37 38 11 37 38 6 7 28 6 7 28 1 19 1 19 12 42 12 42 13 18 13 18 45 46 47 45 46 47 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 2 33 34 2 33 34 2 33 34 2 35 36 2 35 36 2 35 36 12 39 40 12 39 40 12 39 40 13 14 13 14 13 14 15 17 15 17 4 42 4 42 4 18 4 18 21 43 21 43 22 44 22 44 23 24 23 24 22 48 22 48 21 49 21 49 25 50 25 50 26 51 26 51 18 49 18 49 27 52 27 52 27 53 27 53 26 54 26 54 25 54 25 54 60.8654 -62.7675 179.7694 -175.7812 60.5859 -56.8772 -60.786 -179.4851 62.7832 175.5855 56.8863 -60.8453 77.6913 -45.3587 -163.7202 -158.8656 78.0844 -40.2771 -121.506 116.0786 -2.7156 60.6741 -61.7413 179.4644 -0.282 -179.679 177.4386 -1.9584 0.0207 -179.882 179.4435 -0.4592 -0.0431 -179.9658 -179.4645 0.6127 0.8105 120.8068 -119.1702 -179.8617 -59.8654 60.1576 -72.7668 166.4471 50.6611 49.817 -70.9691 173.2449 169.4327 48.6466 -67.1394 72.6378 -50.7218 -166.5197 -49.8246 -173.1842 71.0179 -169.4968 67.1435 -48.6543 -55.6624 69.5007 -173.6475 64.6127 -170.2242 -53.3723 -179.4018 -54.2387 62.6131 55.5855 173.4832 -69.5886 179.2618 -62.8404 54.0878 -64.7615 53.1362 170.0644 175.9662 -61.9321 53.2216 -58.9478 63.154 178.3077 57.227 179.3287 -65.5176 78.5145 -101.2044 -43.7369 136.5442 -159.8467 20.4344 -179.7995 0.3373 -0.0364 -179.8995 179.7717 -0.3344 0.0103 179.9042 0.0487 179.9801 179.9358 -0.1328 179.9837 0.1227 0.1332 -179.7279 179.9568 -0.0987 0.0437 179.9881 -55.0687 123.1103 124.3118 -57.5091 -0.0512 -179.9489 179.8072 -0.0905 0.0425 179.9773 -179.9012 0.0336 179.0838 -0.2396 0.8958 -178.4276 -178.8014 0.3687 -0.6551 178.515 -0.04 -179.9758 179.8595 -0.0763 -0.4914 179.9058 178.8279 -0.7748 0.0101 179.7587 -179.1619 0.5867 -0.1483 -179.8311 179.4537 -0.2291 0.3905 -179.9266 -179.3579 0.325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 322 324 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 54 54 54 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= 23436 NPrTT= 118989 LenC2= 17762 LenP2D= 53627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 5.90D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 322 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00203 0.00258 0.00360 0.00419 0.00507 0.00553 0.00757 0.00828 0.00921 0.01285 0.01463 0.01529 0.01691 0.01719 0.01743 0.01758 0.01852 0.01955 0.01970 0.02020 0.02055 0.02075 0.02090 0.02098 0.02102 0.02107 0.02111 0.02115 0.02135 0.02142 0.02159 0.02193 0.02207 0.03045 0.04024 0.04097 0.04183 0.04235 0.04379 0.04527 0.04640 0.04845 0.05062 0.05379 0.05448 0.05478 0.05557 0.05776 0.06229 0.07264 0.07413 0.07503 0.08108 0.08190 0.08343 0.09038 0.09141 0.09297 0.09474 0.09573 0.12451 0.12699 0.12783 0.13398 0.13857 0.15167 0.15460 0.15684 0.15822 0.15995 0.15997 0.16000 0.16001 0.16004 0.16008 0.16021 0.16033 0.16043 0.16137 0.16241 0.18671 0.20358 0.21411 0.21957 0.21972 0.22016 0.22550 0.22598 0.23137 0.23394 0.23803 0.24064 0.24362 0.24552 0.24952 0.25030 0.25750 0.26955 0.27418 0.28049 0.28622 0.28758 0.29408 0.30328 0.31162 0.31831 0.31954 0.32257 0.32299 0.32389 0.32468 0.32517 0.32534 0.32554 0.32617 0.32835 0.32986 0.33013 0.33035 0.33063 0.33129 0.33305 0.33377 0.33731 0.34686 0.34824 0.34893 0.34921 0.34935 0.34968 0.34992 0.35114 0.35156 0.35406 0.35651 0.36343 0.36741 0.37403 0.41098 0.41364 0.41684 0.41863 0.42861 0.42949 0.43688 0.44972 0.45404 0.45730 0.46011 0.46442 0.46586 0.47013 0.47297 0.49276 0.86270 RFO step: Lambda=-1.09357714D-07. 1 2 3 0.00233904 0.00000286 0.00000000 0.00000131 0.00000015 0.00000015 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 2.40899 2.79768 2.81212 2.80559 2.79981 2.61448 1.92942 2.65822 2.64650 2.76361 2.92014 2.93347 2.08808 2.92021 2.08840 2.09191 2.90841 2.08667 2.09126 2.13247 2.08649 2.08898 2.12137 2.93491 2.11656 2.08989 2.85209 2.09377 2.08878 2.74802 2.63719 2.72491 2.68435 2.05886 2.67086 2.85355 2.66189 2.07186 2.66429 2.07043 2.68020 2.68330 2.08182 2.09016 2.09054 2.69689 2.07090 2.07090 2.66460 2.06916 2.66943 2.07310 2.67451 2.07030 2.67250 2.07049 2.07065 1.93619 1.97037 1.95926 2.12263 2.06416 2.09094 1.88998 2.20620 2.18695 1.92190 1.95107 1.85366 1.91241 1.92896 1.89510 1.95740 1.88713 1.92554 1.88748 1.92176 1.88227 1.94798 1.90700 1.89024 1.93067 1.90131 1.88511 1.94034 1.93360 1.90751 1.92386 1.90276 1.85347 1.94002 1.88850 1.94207 1.91393 1.91059 1.86707 1.97097 1.95076 1.88244 1.91010 1.88546 1.85936 1.96323 1.91278 1.88053 1.91046 1.93312 1.86072 2.21536 2.21432 1.85334 1.87479 2.33479 2.07356 1.92813 2.10208 2.25296 1.87854 2.26819 2.13644 2.12245 2.12298 2.03775 2.07819 2.10446 2.10052 2.04981 2.12518 2.10819 2.04671 2.15689 2.07934 1.90958 1.93796 1.93964 1.89056 1.89089 1.89394 2.11372 2.09117 2.07830 2.11464 2.08538 2.08317 2.10340 2.05789 2.12185 2.10037 2.10857 2.07347 2.09615 2.09250 2.09453 2.09687 2.09159 2.09467 2.09005 2.09781 2.09529 1.02838 -1.11720 3.12957 -3.03828 1.09932 -0.93709 -1.04194 3.13874 1.09238 3.01863 0.91613 -1.13024 1.30086 -0.86200 -2.90022 -2.77808 1.34225 -0.69597 -2.76334 1.38969 -0.67443 0.49052 -1.63963 2.57944 -0.02591 3.12103 3.00172 -0.13452 0.00145 -3.13505 3.13174 -0.00476 -0.00132 3.13556 -3.13177 0.00511 0.01871 2.10460 -2.06862 -3.13602 -1.05014 1.05983 -1.25580 2.94790 0.89334 0.89708 -1.18240 3.04622 2.98480 0.90531 -1.14925 1.23040 -0.91047 -2.95988 -0.90518 -3.04606 1.18772 -3.01355 1.12876 -0.92064 -0.97047 1.18071 -3.07446 1.10881 -3.02320 -0.99518 -3.12173 -0.97056 1.05746 0.98694 3.07436 -1.16551 3.11421 -1.08155 0.96176 -1.09944 0.98798 3.03130 3.11599 -1.03771 0.98040 -0.98214 1.14735 -3.11773 1.03563 -3.11806 -1.09996 1.29576 -1.82318 -0.83505 2.32920 -2.88182 0.28243 -3.12260 0.02987 0.00012 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-0.00002 0.00011 0.00002 -0.00005 0.00002 -0.00008 -0.00013 -0.00011 -0.00004 0.00003 0.00014 0.00010 -0.00009 0.00008 0.00005 0.00009 -0.00014 0.00000 -0.00015 -0.00002 -0.00013 0.00013 -0.00005 0.00024 0.00003 0.00014 -0.00018 -0.00006 -0.00004 0.00010 -0.00014 0.00022 0.00000 -0.00017 0.00010 0.00000 -0.00020 0.00018 0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00004 0.00000 -0.00030 0.00005 0.00026 -0.00002 0.00007 -0.00004 -0.00002 0.00007 -0.00005 0.00004 -0.00002 -0.00002 0.00001 0.00007 0.00002 -0.00006 -0.00003 -0.00001 0.00000 -0.00007 0.00007 0.00002 -0.00008 0.00006 -0.00004 0.00011 -0.00007 0.00007 -0.00001 -0.00006 0.00004 0.00002 -0.00007 -0.00006 -0.00002 0.00008 0.00002 -0.00009 0.00007 0.00041 0.00029 0.00021 0.00014 0.00002 -0.00006 -0.00056 -0.00061 -0.00081 -0.00052 -0.00057 -0.00077 -0.00146 -0.00151 -0.00161 -0.00183 -0.00189 -0.00198 -0.00192 -0.00174 -0.00163 -0.00212 -0.00194 -0.00183 -0.00003 -0.00021 0.00019 0.00001 0.00013 0.00011 0.00001 -0.00002 0.00000 -0.00004 0.00012 0.00008 0.00012 0.00010 0.00014 -0.00002 -0.00004 0.00000 0.00026 0.00026 0.00028 0.00021 0.00021 0.00023 -0.00024 -0.00023 -0.00021 -0.00041 -0.00029 -0.00033 -0.00033 -0.00021 -0.00025 -0.00011 0.00001 -0.00003 -0.00038 -0.00028 -0.00030 -0.00029 -0.00019 -0.00021 -0.00041 -0.00030 -0.00033 0.00056 0.00052 0.00086 0.00035 0.00032 0.00065 0.00059 0.00055 0.00089 -0.00189 -0.00204 -0.00193 -0.00172 -0.00187 -0.00176 -0.00165 -0.00180 -0.00169 0.00131 0.00131 0.00124 0.00125 0.00129 0.00129 0.00020 0.00001 0.00020 0.00001 -0.00021 -0.00018 -0.00021 -0.00018 -0.00012 -0.00009 0.00004 0.00007 0.00020 -0.00006 -0.00001 -0.00027 -0.00003 0.00010 -0.00007 0.00006 0.00051 0.00082 0.00068 0.00099 -0.00005 -0.00006 0.00021 0.00020 0.00001 0.00001 -0.00012 -0.00012 -0.00026 -0.00018 -0.00055 -0.00047 0.00010 0.00018 0.00042 0.00050 0.00005 0.00005 0.00007 0.00006 0.00029 0.00036 0.00020 0.00027 -0.00001 -0.00004 -0.00010 -0.00012 0.00012 -0.00007 0.00005 -0.00014 -0.00026 -0.00007 -0.00023 -0.00004 2.40906 2.79763 2.81231 2.80568 2.79953 2.61448 1.92940 2.65823 2.64652 2.76359 2.91995 2.93359 2.08813 2.92031 2.08841 2.09195 2.90836 2.08669 2.09124 2.13242 2.08651 2.08894 2.12125 2.93479 2.11650 2.08988 2.85218 2.09376 2.08881 2.74795 2.63715 2.72497 2.68429 2.05886 2.67083 2.85357 2.66196 2.07186 2.66434 2.07042 2.68015 2.68338 2.08182 2.09017 2.09054 2.69683 2.07090 2.07091 2.66465 2.06914 2.66939 2.07308 2.67449 2.07030 2.67249 2.07049 2.07066 1.93585 1.97063 1.95911 2.12245 2.06436 2.09095 1.88998 2.20621 2.18693 1.92191 1.95113 1.85403 1.91223 1.92903 1.89480 1.95738 1.88723 1.92556 1.88743 1.92178 1.88219 1.94786 1.90689 1.89020 1.93071 1.90146 1.88521 1.94025 1.93368 1.90756 1.92395 1.90262 1.85347 1.93987 1.88848 1.94194 1.91406 1.91054 1.86731 1.97101 1.95090 1.88226 1.91004 1.88542 1.85946 1.96309 1.91300 1.88053 1.91029 1.93322 1.86072 2.21516 2.21450 1.85336 1.87480 2.33476 2.07359 1.92813 2.10208 2.25296 1.87851 2.26823 2.13644 2.12214 2.12303 2.03800 2.07817 2.10453 2.10048 2.04979 2.12525 2.10814 2.04676 2.15687 2.07932 1.90959 1.93803 1.93966 1.89050 1.89085 1.89393 2.11372 2.09109 2.07837 2.11466 2.08530 2.08323 2.10336 2.05800 2.12178 2.10043 2.10856 2.07341 2.09619 2.09253 2.09446 2.09681 2.09157 2.09475 2.09006 2.09772 2.09536 1.02879 -1.11691 3.12978 -3.03815 1.09934 -0.93715 -1.04249 3.13813 1.09156 3.01812 0.91556 -1.13101 1.29940 -0.86351 -2.90183 -2.77991 1.34036 -0.69795 -2.76527 1.38795 -0.67606 0.48840 -1.64157 2.57761 -0.02594 3.12083 3.00191 -0.13451 0.00158 -3.13495 3.13175 -0.00478 -0.00132 3.13552 -3.13165 0.00519 0.01884 2.10470 -2.06848 -3.13604 -1.05018 1.05983 -1.25554 2.94816 0.89362 0.89730 -1.18218 3.04646 2.98456 0.90508 -1.14947 1.23000 -0.91076 -2.96020 -0.90551 -3.04627 1.18747 -3.01366 1.12877 -0.92068 -0.97085 1.18043 -3.07476 1.10851 -3.02339 -0.99540 -3.12214 -0.97086 1.05713 0.98749 3.07488 -1.16466 3.11457 -1.08124 0.96242 -1.09885 0.98853 3.03219 3.11410 -1.03975 0.97847 -0.98386 1.14548 -3.11949 1.03398 -3.11987 -1.10165 1.29707 -1.82187 -0.83381 2.33045 -2.88053 0.28372 -3.12240 0.02987 0.00032 -3.13059 3.12157 -0.02565 -0.00116 3.13481 0.00062 -3.13667 3.13341 -0.00387 3.13177 -0.00567 0.00180 -3.13564 -3.13404 0.00606 0.00219 -3.14089 -0.33430 2.78369 2.80212 -0.36308 0.00176 -3.14001 3.13921 -0.00255 0.00148 -3.14159 -3.13864 0.00148 3.13897 0.00705 0.01989 -3.11203 -3.13351 -0.03470 -0.01594 3.08288 -0.00350 3.13956 3.13826 -0.00187 -0.00851 3.13623 3.12305 -0.01539 0.00063 3.13118 -3.09904 0.03151 -0.00702 -3.13842 3.13142 0.00002 0.01093 -3.14084 -3.11960 0.01181 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000012 0.009685 0.002339 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.476194e-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 R52 R53 R54 R55 R56 R57 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 17 17 18 18 19 19 20 20 20 21 21 22 23 23 24 24 25 25 26 26 27 16 8 9 10 5 16 41 14 15 20 6 7 28 8 29 30 9 31 32 33 34 35 36 11 37 38 12 39 40 13 14 15 17 42 18 19 21 43 22 44 23 24 45 46 47 22 48 49 25 50 26 51 27 52 27 53 54 1.2748 1.4805 1.4881 1.4847 1.4816 1.3835 1.021 1.4067 1.4005 1.4624 1.5453 1.5523 1.105 1.5453 1.1051 1.107 1.5391 1.1042 1.1066 1.1285 1.1041 1.1054 1.1226 1.5531 1.12 1.1059 1.5093 1.108 1.1053 1.4542 1.3955 1.442 1.4205 1.0895 1.4134 1.51 1.4086 1.0964 1.4099 1.0956 1.4183 1.4199 1.1017 1.1061 1.1063 1.4271 1.0959 1.0959 1.41 1.095 1.4126 1.097 1.4153 1.0956 1.4142 1.0957 1.0957 -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 = -0.0001|-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 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 8 8 9 5 5 16 14 14 15 3 3 3 6 6 7 5 5 5 8 8 29 5 5 5 9 9 31 2 2 2 6 6 33 2 2 2 7 7 35 2 2 2 11 11 37 10 10 10 12 12 39 11 11 13 12 12 15 4 4 12 4 4 13 1 1 3 13 13 21 15 15 22 16 16 23 4 4 4 45 45 46 17 17 22 18 18 21 19 19 25 19 19 26 23 23 27 24 24 27 25 25 26 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 9 10 10 16 41 41 15 20 20 6 7 28 7 28 28 8 29 30 29 30 30 9 31 32 31 32 32 6 33 34 33 34 34 7 35 36 35 36 36 11 37 38 37 38 38 12 39 40 39 40 40 13 14 14 15 17 17 12 42 42 13 18 18 3 19 19 21 43 43 22 44 44 23 24 24 45 46 47 46 47 47 22 48 48 21 49 49 25 50 50 26 51 51 27 52 52 27 53 53 26 54 54 110.9357 112.8939 112.2574 121.6177 118.2679 119.8021 108.2878 126.4059 125.3029 110.1167 111.7883 106.2069 109.5731 110.5215 108.5815 112.1506 108.1244 110.3253 108.1445 110.1087 107.8462 111.6113 109.2633 108.3029 110.6195 108.9372 108.0086 111.1734 110.787 109.292 110.2288 109.0203 106.1961 111.1548 108.2031 111.2725 109.6602 109.4687 106.9754 112.9284 111.7703 107.8558 109.4409 108.0289 106.5333 112.4847 109.5943 107.7465 109.4611 110.7598 106.6117 126.9308 126.8711 106.1883 107.4174 133.7735 118.8064 110.4738 120.4405 129.0849 107.6326 129.958 122.4088 121.6072 121.6378 116.7543 119.0716 120.5769 120.351 117.4457 121.7639 120.7903 117.2679 123.5806 119.1375 109.4109 111.0372 111.1331 108.3211 108.3398 108.5149 121.1072 119.8151 119.0777 121.1597 119.4834 119.3568 120.5162 117.9085 121.573 120.3421 120.8122 118.8012 120.1004 119.8916 120.0077 120.1418 119.8395 120.0158 119.7508 120.1954 120.0511 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 16 16 16 41 41 41 5 5 41 41 15 15 20 20 14 14 20 20 14 14 14 15 15 15 3 3 3 7 7 7 28 28 28 3 3 3 6 6 6 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 2 2 2 37 37 37 38 38 38 10 10 39 39 40 40 11 11 14 14 11 11 13 13 12 12 17 17 12 12 15 15 4 4 13 13 1 1 3 3 13 13 43 43 15 15 44 44 16 16 24 24 16 16 23 23 17 17 48 48 19 19 50 50 19 19 51 51 23 23 52 52 24 24 53 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 5 5 16 16 16 16 14 14 14 14 15 15 15 15 20 20 20 20 20 20 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 6 33 34 6 33 34 7 35 36 7 35 36 11 37 38 11 37 38 6 7 28 6 7 28 1 19 1 19 12 42 12 42 13 18 13 18 45 46 47 45 46 47 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 2 33 34 2 33 34 2 33 34 2 35 36 2 35 36 2 35 36 12 39 40 12 39 40 12 39 40 13 14 13 14 13 14 15 17 15 17 4 42 4 42 4 18 4 18 21 43 21 43 22 44 22 44 23 24 23 24 22 48 22 48 21 49 21 49 25 50 25 50 26 51 26 51 18 49 18 49 27 52 27 52 27 53 27 53 26 54 26 54 25 54 25 58.9219 -64.011 179.3113 -174.0808 62.9863 -53.6914 -59.6986 179.8365 62.5886 172.955 52.4902 -64.7577 74.5338 -49.3889 -166.1703 -159.1722 76.9051 -39.8763 -158.328 79.6234 -38.6419 28.1049 -93.9437 147.7909 -1.4845 178.822 171.9858 -7.7076 0.083 -179.6253 179.4357 -0.2726 -0.0758 179.6545 -179.4374 0.2928 1.0723 120.5847 -118.5231 -179.6808 -60.1684 60.7238 -71.952 168.9024 51.1845 51.3992 -67.7465 174.5357 171.0162 51.8706 -65.8473 70.497 -52.1662 -169.5884 -51.8631 -174.5263 68.0515 -172.6636 64.6732 -52.749 -55.6038 67.6495 -176.1536 63.5301 -173.2167 -57.0198 -178.8621 -55.6089 60.588 56.5473 176.1476 -66.779 178.4313 -61.9684 55.1051 -62.993 56.6072 173.6807 178.5331 -59.4562 56.1728 -56.2726 65.7382 -178.6328 59.3373 -178.6519 -63.023 74.2414 -104.4605 -47.8448 133.4533 -165.1159 16.1821 -178.9116 1.7113 0.0071 -179.37 178.8648 -1.4592 -0.0547 179.6212 0.0424 -179.7126 179.5291 -0.2259 179.4256 -0.3217 0.1038 -179.6435 -179.5659 0.3413 0.1295 -179.9632 -19.1832 159.4468 160.5102 -20.8599 0.1036 -179.9054 179.8515 -0.1575 0.0844 -180.0002 -179.8238 0.0916 179.8645 0.414 1.1713 -178.2792 -179.5426 -1.9984 -0.9369 176.6074 -0.2039 179.8805 179.8049 -0.1106 -0.504 179.6725 178.9261 -0.8975 0.0367 179.4056 -177.5564 1.8125 -0.4093 -179.8144 179.414 0.009 0.6413 -179.9527 -178.7265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 334.2655999999998 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0.03459 -0.02786 0.01249 -0.01476 -0.00438 0.01728 0.02075 -0.01372 0.00904 0.00560 0.02805 -0.03384 -0.03448 0.03720 -0.01385 0.00573 -0.02784 0.00375 -0.00886 0.00689 0.00842 -0.00241 -0.01433 -0.03596 -0.03869 0.01907 0.02257 -0.04344 -0.02357 -0.11592 -0.08081 0.03092 -0.04968 0.07118 -0.02968 -0.00365 0.00049 0.00181 0.00230 -0.00205 0.00265 0.03055 -0.01981 0.01962 0.00201 0.00793 -0.00921 0.00819 -0.01040 0.02358 0.05320 0.02669 0.06204 -0.00315 0.01467 0.04623 0.03940 0.01406 -0.02085 0.00979 -0.01086 0.03319 0.01601 0.03599 0.00142 -0.01941 -0.07482 0.03649 0.06949 -0.03517 -0.02780 0.01201 0.00834 0.08898 -0.04006 0.00179 -0.02007 0.00505 -0.00935 0.04381 0.05780 0.08088 -0.00849 0.01964 0.01408 0.02232 0.00907 0.04095 0.02740 -0.00261 0.04477 0.04548 -0.00197 0.03999 -0.05420 0.15817 -0.05922 -0.00877 -0.02217 -0.00687 -0.01601 -0.09380 0.01301 0.01410 -0.04934 -0.07477 0.01521 0.04614 -0.04337 0.05408 -0.12701 0.02713 0.04192 0.01749 0.02501 0.09407 -0.04246 0.25651 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0.00144 -0.01087 0.03437 0.04724 -0.03072 0.01718 -0.01454 0.01126 0.02416 -0.05050 -0.02856 -0.05579 0.01908 0.02027 -0.01534 -0.01151 0.03221 0.02673 -0.16104 -0.01509 0.00498 -0.03144 -0.03826 -0.01492 0.00285 0.00431 -0.00776 0.00752 -0.00026 -0.00077 -0.00251 -0.02192 -0.02007 -0.00004 0.00039 0.00065 -0.00803 -0.00227 -0.00006 0.00012 0.00400 0.00235 0.03334 -0.02012 0.03798 -0.04831 -0.05025 0.07101 0.53026 0.31869 0.35740 -0.23346 -0.22119 0.10686 0.07342 -0.04940 0.03182 -0.52012 -0.28470 -0.09910 -0.01088 -0.04200 0.08854 -0.14841 -0.40431 0.03230 0.01846 -0.02297 0.09818 -0.01436 0.20959 -0.02861 -0.06032 -0.01128 0.05585 -0.22246 -0.10211 0.22226 -0.40385 -0.28447 -0.19722 -0.44062 -0.44167 -0.54379 -0.07607 0.31151 -0.19290 -0.11243 0.18779 -0.15440 -0.00931 -0.07772 -0.04626 0.00682 0.30414 -0.45551 0.07906 0.10969 0.61607 -0.12509 -0.28375 0.66786 -0.24634 0.19175 -0.16462 -0.04789 -0.07566 -0.15126 0.26122 0.20151 -0.00436 0.52072 1.03974 -0.34240 0.72103 -1.09032 -0.30090 -1.95039 -1.10815 0.31509 -0.55953 0.63727 -0.50718 0.01526 -0.14590 0.28003 0.20770 -0.06922 -0.10734 0.13940 0.09588 0.16903 0.12138 -0.02867 0.21341 0.04304 -0.08199 -0.20663 0.24454 0.08667 0.19403 0.01583 -0.17993 0.01895 -0.01410 -0.00324 0.12213 0.14217 0.04520 0.05348 -0.27747 0.78415 0.73673 -1.02223 -2.26571 0.92676 1.39962 -0.53035 -0.78600 0.66965 0.02868 0.08481 -1.83799 0.16664 -0.26886 0.14882 -0.20784 0.48005 0.60765 0.92144 -0.10143 0.09277 0.14276 -0.11897 0.07716 0.04222 0.14750 0.03212 0.21920 0.06685 0.15793 0.04084 0.16217 -0.63288 0.33373 0.00815 0.21265 -0.16602 -0.02556 0.36476 -0.23816 -0.30084 -0.73166 -0.19759 -0.12311 -0.38400 0.31789 -0.17165 0.14921 -0.02494 -0.07355 -0.03402 0.04913 0.02826 0.00697 -0.38399 0.57083 -0.47679 -1.99479 -1.23404 -0.52526 0.66382 0.24492 0.35383 0.09172 -0.15770 0.47357 -0.00736 0.66124 -1.57137 0.98508 2.81575 0.13289 0.14541 0.27643 -0.09521 0.00873 0.10961 -0.01280 -0.02895 0.04511 -2.14033 0.87412 0.05481 -0.05815 -0.02847 -0.08247 0.01009 0.02973 -0.05460 0.08093 -0.00170 -0.00760 -0.05391 0.05594 0.02497 0.05624 -0.00519 -0.00315 0.04653 0.01628 -0.00379 0.01155 0.00111 0.00088 0.00187 -0.00050 -0.02486 -0.00055 0.00731 -0.00029 -0.00260 0.00298 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -4.4662 1.3939 2.5435 5.3253 -157.5605 -154.0420 -157.4595 23.8930 -1.3691 -6.9372 -1.2065 2.3120 -1.1055 23.8930 -1.3691 -6.9372 -351.8121 52.9579 16.3419 -6.6859 79.3931 196.0212 11.4736 -2.7641 4.8852 7.4363 -19354.0568 -3130.5872 -910.7791 795.5513 141.4330 13.9928 -14.4919 100.0856 48.3369 -3750.5441 -3536.6837 -698.4309 -66.8247 60.0774 -1.5920 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.2655999999998 AuxInfo=1/0/N:20,27,25,26,21,22,23,24,17,18,11,6,7,10,8,9,14,19,12,5,13,15,16,3,4,2,1/E:(3,4)(7,8)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,21.3,22.3,23.3,27.1/rA:54O1NNNCCCCCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s2s7;s2;s10;s11;s12;s4s12;s4s13;s1s3;s13;s15;s16;s4;s17;s18s21;s19;s19;s23;s24;s25s26;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s14;s17;s18;s20;s20;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3411396 0.0634406 0.0566581 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= 298 300 301 301 302 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 23436 NPrTT= 118989 LenC2= 17747 LenP2D= 53521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.44D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 299 300 300 300 300 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1130.13086652434 -1130.15180901367 -0.020942489337 -1130.44887013948 -0.297061125805 -1130.34032604719 0.108544092286 -1130.59372592820 -0.253399881009 -1130.60741192403 -0.013685995832 -1130.61026058510 -0.002848661064 -1130.61058101309 -0.000320427991 -1130.61059542121 -0.000014408120 -1130.61074562801 -0.000150206802 -1130.61075191685 -0.000006288842 -1130.61074935099 0.000002565862 -1130.61075343767 -0.000004086682 -1130.61075360763 -0.000000169960 -1130.61075361599 -0.000000008354 -1130.61075361630 -0.000000000311 -1130.61075361636 -0.000000000066 -1130.61075361636 0.000000000003 -1130.61075362 18 1.125555653523e+03 -7.108467227264e+03 2.612762590219e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337474 IEndB= 337474 NGot= 939524096 MDV= 939308563 LenX= 939308563 LenY= 939203146 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.75713015e+00 5.48408518e-01 1.00067344e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.044082650 -0.052928077 -0.016366701 0.003695308 0.016596265 0.009850016 -0.000052191 -0.010813496 -0.005191934 -0.004783692 -0.005046906 0.004248876 0.011039777 -0.002314276 -0.003351382 -0.001186079 -0.005952218 -0.008725050 0.000780427 -0.008950741 0.004708374 -0.009040408 -0.013090668 -0.002257901 -0.005732077 -0.011356544 -0.004213326 0.004400568 -0.014934169 -0.003857466 0.002848029 -0.005874824 -0.004043561 -0.004569600 -0.002069664 -0.003732375 -0.007853051 -0.004791236 0.005903794 -0.002479276 0.016294002 -0.003816874 0.001786500 -0.005163768 0.001243644 -0.043334967 0.042663518 0.014613560 0.009439841 -0.011288024 -0.001221562 -0.006206379 -0.019210743 0.008769871 -0.005328401 -0.010780494 -0.001124458 -0.001755847 0.003491917 -0.000196902 -0.005517799 0.014660853 -0.002056077 0.005793363 0.016572797 -0.007850963 0.005962214 -0.005666442 0.004386495 -0.007114974 0.001315258 -0.003868860 0.007125530 -0.001013652 0.007215366 -0.002622790 0.008756939 -0.004965550 0.003865467 0.010742067 0.001966328 -0.006197603 0.013413782 0.005099650 -0.001386359 0.001760061 0.002263861 0.001891860 0.001007278 0.000916381 0.001504590 0.001401303 -0.000785024 -0.001799538 0.002515896 -0.000607059 0.000944688 0.006452112 0.004390690 0.004723521 0.000716293 0.003391505 0.001483749 0.002652559 -0.003086574 0.000663203 0.007021992 0.000255736 0.002527764 0.003653700 -0.000802280 0.001715472 -0.000695361 -0.003987910 0.000192219 0.001167815 0.002016994 0.002070330 0.003442241 0.003154267 -0.000207830 0.007572543 0.002975841 -0.002459191 -0.009457928 0.003561644 0.005750622 0.001025431 -0.003192114 -0.007413089 0.002253577 0.002949926 0.002781513 0.000779272 -0.001534420 -0.000222275 0.000121625 0.000510261 -0.000489398 -0.000088983 -0.000141659 0.002640746 0.004458498 -0.002671053 -0.002747312 0.003954998 0.000177384 0.000284806 -0.002578886 0.000553454 -0.003090718 -0.000747729 -0.003197543 0.002994532 0.000490536 0.003284753 -0.001138216 0.003916301 -0.002435541 0.001739768 0.003943400 0.000873452 0.052928077 0.009311057 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1130.62562567652 -1130.62565242464 -0.000026748122 -1130.62587589042 -0.000223465779 -1130.62586829263 0.000007597784 -1130.62588090551 -0.000012612878 -1130.62588345385 -0.000002548335 -1130.62588408758 -0.000000633734 -1130.62588409386 -0.000000006285 -1130.62588409414 -0.000000000281 -1130.62588409433 -0.000000000187 -1130.62588409427 0.000000000060 -1130.62588409 11 1.124812907445e+03 -7.093152483705e+03 2.605525360923e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337474 IEndB= 337474 NGot= 939524096 MDV= 939308563 LenX= 939308563 LenY= 939203146 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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15.957699 15.959701 15.953476 15.955076 15.958089 15.953779 15.954898 15.955845 15.958196 15.958064 15.956254 15.955821 15.954487 15.955092 15.956542 15.952397 15.954926 15.956592 15.954439 15.956541 15.956313 15.956446 2.420900 1.824346 1.813112 1.972897 1.504905 1.547096 1.497943 1.532070 1.581589 1.452336 1.606972 1.571939 1.600815 1.657456 1.626481 1.615055 1.526077 1.450923 1.498755 1.462725 1.487625 1.550383 1.518042 1.294992 1.270911 1.184992 1.311599 1.181065 1.403393 1.336151 1.198936 1.275616 1.044321 1.141332 1.344202 1.134487 1.204889 1.285238 1.249778 1.329891 1.214563 1.242117 1.382188 1.275065 1.182192 1.308734 1.177408 1.952557 1.223347 1.421540 1.318416 1.209373 1.359568 1.350697 1.350793 1.401442 1.306509 1.363342 1.265736 1.223923 1.394172 1.429169 1.191177 1.163575 1.308426 1.945837 1.267317 2.343847 1.448029 1.628234 1.642276 1.379210 1.411034 1.541533 1.911604 1.600350 1.346985 1.163093 1.150964 1.205269 1.215676 1.142087 1.363725 1.222980 1.587994 1.285733 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2.078850 2.081845 2.208791 2.131635 2.037579 2.868929 2.751237 2.728752 2.343844 2.164487 2.421585 2.487616 2.508334 2.424997 2.607923 2.435196 2.960897 2.709786 2.762883 2.755214 2.749658 2.923703 2.925495 2.834833 2.883224 2.986579 2.862521 2.877413 2.937315 2.880020 2.951041 2.867119 2.881448 2.877225 2.935664 3.001252 2.683345 2.631816 2.989775 2.824922 2.827226 2.792929 2.782081 2.733666 2.760676 2.687772 2.763436 2.723692 2.603656 2.742892 2.740731 2.747589 2.633060 2.786982 2.700672 2.698923 2.700562 2.871389 2.768693 2.839590 2.808090 2.867805 2.813044 2.929170 3.042893 2.945234 3.104197 2.994300 2.897338 3.837300 3.628197 4.041276 5.164058 57.410809 57.408341 57.409727 57.409380 57.401531 57.398905 57.406138 57.403100 57.401068 57.403299 57.411029 57.411183 57.406109 57.387097 57.389910 57.387715 57.391673 57.391325 57.398808 57.393233 57.390141 57.381105 57.382584 80.072953 80.072050 80.072781 105.843689 1.124812907445D+03 PT20575.900S 2017-11-16T18:53:07.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13243 0.85927 0.96953 0.84101 1.23583 1.14205 1.03716 0.37371 0.27488 0.36230 1.15953 0.83071 0.83880 0.79134 0.90904 1.15648 0.90674 0.07403 0.34573 0.05592 1.15920 0.83113 0.82485 0.71756 0.96614 0.98381 1.15392 0.10304 0.19367 0.46659 1.15914 0.83110 0.82189 0.69797 0.99816 0.98468 1.10976 0.11667 0.11077 0.32704 1.17436 0.81415 0.72835 0.58126 0.89247 0.80687 0.88513 0.08556 0.07672 0.03260 1.17427 0.81416 0.72316 0.63541 0.87262 0.91159 0.88640 0.06330 0.17933 0.16182 1.17427 0.81416 0.72324 0.63408 0.88687 0.90001 0.88320 0.09212 0.16454 0.13954 1.17433 0.81418 0.73018 0.63254 0.89563 0.88661 0.84765 0.12151 0.16056 0.11910 1.17435 0.81419 0.73118 0.62684 0.85884 0.91975 0.84708 0.10872 0.19852 0.12353 1.17438 0.81410 0.73500 0.63504 0.80807 0.90267 0.90598 0.02986 0.20384 0.15045 1.17422 0.81412 0.72018 0.68041 0.86912 0.92300 0.89955 0.10379 0.22916 0.16990 1.17425 0.81394 0.74379 0.37108 0.89922 0.88914 0.84432 -0.09360 -0.18798 0.12956 1.17428 0.81377 0.74874 0.47464 0.88253 0.91802 0.83753 -0.06845 -0.03305 0.14436 1.17434 0.81408 0.75226 0.52686 0.83506 0.90768 0.86513 0.12428 0.23045 0.24283 1.17431 0.81390 0.75758 0.31890 0.91140 0.85425 0.83551 -0.00344 -0.04798 0.15511 1.17445 0.81397 0.79079 0.25196 0.85578 0.90934 0.76070 0.07304 0.08674 0.17258 1.17433 0.81398 0.75042 0.53625 0.91333 0.91394 0.81149 0.20756 0.07721 0.22206 1.17430 0.81409 0.74777 0.51540 0.91529 0.90367 0.83254 0.17948 0.04576 0.22634 1.17432 0.81387 0.75627 0.42658 0.86112 0.90621 0.85601 0.03762 -0.11793 -0.00447 1.17423 0.81443 0.73420 0.70565 0.82467 0.95537 0.91753 0.11808 0.21191 0.18417 1.17436 0.81413 0.75150 0.51254 0.88838 0.92379 0.81607 0.04215 0.11761 0.22271 1.17437 0.81414 0.75263 0.52063 0.89133 0.92431 0.80692 0.05242 0.11249 0.17768 1.17437 0.81399 0.75431 0.54826 0.83292 0.94379 0.84634 0.14239 0.15488 0.17874 1.17436 0.81402 0.75239 0.53706 0.85355 0.91574 0.86054 0.25435 0.03199 0.21778 1.17439 0.81413 0.75702 0.50499 0.84945 0.91721 0.85397 0.20324 -0.04142 0.18919 1.17439 0.81413 0.75671 0.50073 0.83997 0.93268 0.84801 0.11442 0.10441 0.13489 1.17440 0.81415 0.75731 0.51225 0.84025 0.93711 0.84050 0.13390 0.12097 0.10216 0.50231 0.23068 0.51003 0.27729 0.51222 0.27654 0.51207 0.27458 0.51022 0.27964 0.51593 0.31035 0.51481 0.26917 0.51409 0.26466 0.51614 0.30949 0.51563 0.27654 0.51373 0.26470 0.51370 0.27332 0.50973 0.26172 0.49948 0.19543 0.52149 0.20155 0.52083 0.24306 0.52093 0.24146 0.51038 0.25769 0.51060 0.25230 0.51041 0.25163 0.52045 0.25666 0.51950 0.25729 0.51540 0.22591 0.51828 0.22781 0.51874 0.24689 0.51907 0.24788 0.51870 0.24721 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 O N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.228162 -0.068323 -0.399906 -0.157175 -0.077474 -0.422055 -0.412035 -0.382287 -0.403004 -0.359388 -0.583428 0.416287 0.107622 -0.472961 0.230470 0.110634 -0.420571 -0.354639 0.290400 -0.640237 -0.263244 -0.226930 -0.389989 -0.411782 -0.222167 -0.220345 -0.232997 0.267008 0.212680 0.211236 0.213350 0.210139 0.173724 0.216025 0.221247 0.174374 0.207827 0.221562 0.212983 0.228552 0.305098 0.276962 0.236105 0.237608 0.231930 0.237104 0.237969 0.222885 0.223207 0.258694 0.253903 0.234372 0.233053 0.234090 0.00000 -9.94303 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0.13026 0.13375 0.13648 0.13919 0.14434 0.14985 0.15395 0.15566 0.15918 0.16031 0.16352 0.16626 0.17499 0.17941 0.18140 0.18707 0.19504 0.19882 0.20196 0.20451 0.20614 0.20771 0.21082 0.21370 0.21932 0.22582 0.23058 0.23428 0.23577 0.24272 0.24841 0.25436 0.25896 0.25987 0.26455 0.26879 0.27295 0.27689 0.27748 0.28052 0.28380 0.29326 0.29614 0.30095 0.30759 0.31900 0.32830 0.33011 0.33311 0.33696 0.34174 0.34444 0.35026 0.35157 0.35650 0.35869 0.36269 0.36749 0.36913 0.37195 0.37550 0.38308 0.38396 0.38837 0.39204 0.39519 0.39690 0.40464 0.40783 0.41049 0.41325 0.41482 0.41592 0.42514 0.42923 0.43369 0.43653 0.43923 0.44067 0.44944 0.45605 0.46122 0.47099 0.47684 0.48002 0.48591 0.49176 0.50245 0.51362 0.51610 0.52530 0.53467 0.54009 0.55577 0.56360 0.57669 0.58578 0.58817 0.60284 0.60768 0.61401 0.61769 0.62179 0.62474 0.64146 0.65322 0.66194 0.66947 0.67293 0.68910 0.70707 0.71884 0.72143 0.74734 0.76140 0.79053 0.79775 0.81044 0.82987 0.83917 0.84313 0.85366 0.87171 0.88116 0.89780 0.90165 0.90684 0.92563 0.93053 0.93762 0.94457 0.95415 0.96558 0.96934 0.97736 0.98077 0.98595 0.99966 1.00395 1.01776 1.03851 1.04433 1.05085 1.05405 1.05569 1.06541 1.08431 1.09049 1.10581 1.10878 1.12115 1.13172 1.13775 1.15241 1.15478 1.17488 1.17893 1.18018 1.21179 1.21933 1.23216 1.24441 1.25821 1.27378 1.28432 1.29066 1.31127 1.31657 1.32315 1.38735 1.42154 1.46430 1.47264 1.47834 1.51382 1.52658 1.60330 1.72918 22.28712 22.32810 22.48777 22.50026 22.51066 22.53730 22.54890 22.58426 22.58819 22.59054 22.59503 22.60367 22.62674 22.66065 22.66269 22.67022 22.67435 22.68579 22.69202 22.69928 22.75877 22.77026 22.80475 31.51697 31.52740 31.55945 41.58181 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 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127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13251 0.85920 0.97033 0.86637 1.20427 1.12344 1.04954 0.39783 0.29871 0.38508 1.15941 0.83085 0.83018 0.76585 0.91414 1.18363 0.90999 0.06143 0.36065 0.04336 1.15917 0.83110 0.82258 0.72937 0.99484 0.97128 1.14196 0.16786 0.16021 0.43412 1.15914 0.83109 0.82218 0.69468 1.00219 0.98299 1.11073 0.11903 0.10740 0.32714 1.17437 0.81415 0.73222 0.56648 0.89798 0.79708 0.88985 0.09175 0.05852 0.03281 1.17426 0.81416 0.72109 0.65454 0.86907 0.91495 0.88636 0.07096 0.20231 0.16049 1.17428 0.81415 0.72352 0.63855 0.88898 0.89652 0.88219 0.09843 0.16231 0.14297 1.17433 0.81419 0.72980 0.63367 0.89760 0.88135 0.84990 0.12171 0.16025 0.10959 1.17434 0.81419 0.73095 0.63005 0.85380 0.92059 0.85204 0.09575 0.19594 0.12219 1.17437 0.81412 0.73408 0.63161 0.80825 0.90178 0.90848 0.02041 0.20208 0.15338 1.17424 0.81413 0.72010 0.68400 0.85779 0.92106 0.90184 0.10298 0.21773 0.17889 1.17428 0.81398 0.74193 0.39191 0.88976 0.88284 0.84327 -0.08046 -0.19615 0.13404 1.17430 0.81379 0.74777 0.49245 0.87813 0.91332 0.83351 -0.06046 -0.04677 0.14366 1.17436 0.81410 0.75236 0.53129 0.83947 0.90054 0.85732 0.12938 0.22262 0.24132 1.17431 0.81391 0.75815 0.32071 0.90631 0.85599 0.83686 -0.00676 -0.05628 0.15550 1.17451 0.81402 0.78910 0.24406 0.83362 0.90258 0.75952 0.08675 0.06326 0.16800 1.17437 0.81401 0.74914 0.55800 0.90311 0.90534 0.80667 0.20477 0.07047 0.22763 1.17433 0.81412 0.74620 0.53398 0.90569 0.89939 0.82712 0.17881 0.03977 0.23174 1.17437 0.81388 0.75361 0.47690 0.85953 0.88831 0.85204 0.02697 -0.09205 -0.01302 1.17423 0.81443 0.73471 0.70518 0.82365 0.95765 0.91698 0.11636 0.20969 0.18330 1.17440 0.81416 0.75136 0.52435 0.88100 0.91618 0.81101 0.05217 0.11104 0.22243 1.17441 0.81417 0.75237 0.53378 0.88295 0.91814 0.80100 0.05737 0.11295 0.18298 1.17440 0.81401 0.75542 0.56344 0.83136 0.93836 0.83484 0.13567 0.11692 0.18841 1.17439 0.81403 0.75093 0.55623 0.85115 0.90703 0.85226 0.22033 0.04158 0.19163 1.17442 0.81415 0.75590 0.52564 0.85582 0.90530 0.84369 0.19711 -0.03180 0.18393 1.17442 0.81414 0.75540 0.52104 0.84238 0.91781 0.84410 0.10522 0.10553 0.15779 1.17444 0.81416 0.75829 0.52368 0.84120 0.92717 0.82828 0.12883 0.12521 0.10690 0.51434 0.21718 0.51106 0.27040 0.51210 0.27832 0.51079 0.24903 0.51179 0.27915 0.51099 0.33650 0.51807 0.26204 0.51690 0.26467 0.51058 0.30910 0.51243 0.29040 0.51603 0.26391 0.51406 0.27686 0.51197 0.26359 0.49732 0.20279 0.51568 0.21802 0.51666 0.25479 0.51581 0.25260 0.51124 0.25796 0.51022 0.25176 0.51009 0.25172 0.51656 0.26548 0.51633 0.26424 0.50973 0.21530 0.51741 0.26781 0.51554 0.25327 0.51584 0.25613 0.51554 0.25311 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 O N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.287284 -0.059473 -0.412491 -0.156561 -0.055223 -0.468176 -0.421892 -0.372390 -0.389849 -0.348575 -0.572766 0.404592 0.110294 -0.462768 0.241300 0.164558 -0.413515 -0.351151 0.259460 -0.636176 -0.258097 -0.230123 -0.352828 -0.359553 -0.224138 -0.237815 -0.228153 0.268486 0.218539 0.209589 0.240183 0.209054 0.152505 0.219894 0.218430 0.180322 0.197174 0.220057 0.209079 0.224439 0.299893 0.266293 0.228558 0.231583 0.230796 0.238023 0.238194 0.217964 0.219430 0.274964 0.214782 0.231186 0.228034 0.231342 0.00000 -1.69154121e+00 6.47866986e-01 1.17065154e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2995 1.6467 0.2975 4.6136 -153.0456 -154.6104 -157.0349 26.2830 -12.9347 -2.8260 1.8513 0.2866 -2.1379 26.2830 -12.9347 -2.8260 -316.2901 56.6462 -5.7580 -6.2226 91.8559 133.7591 16.1566 -4.9953 -12.8915 27.5869 -18858.4008 -3259.1928 -927.3753 881.2338 -332.4041 33.7110 -32.8807 1.0540 16.4356 -3731.2165 -3492.1361 -726.8772 63.5836 -35.7821 -9.9687 0 -1130.6258841 5.192E-9 2.424E-5 1.3764251,0.2130573,-1.5894824,19.5407703,-9.6165961,-2.1010287 C01 [X(C23H27N3O1)] -1.6915412 0.647867 0.1170652 @ -0.000036941 -0.000023527 -0.000012972 -0.000031009 -0.000024488 -0.000056138 -0.000078472 -0.000059813 -0.000020811 0.000004245 0.000000586 0.000010376 0.000062665 0.000117639 -0.000048073 0.000036616 -0.000041121 0.000057218 -0.000052082 -0.000031572 0.000009400 0.000013435 0.000036859 0.000045156 0.000057135 0.000043257 0.000058923 -0.000031827 0.000025373 0.000022730 0.000057721 0.000014732 0.000006274 -0.000034325 0.000009276 0.000037814 0.000027701 -0.000011437 -0.000034946 0.000002106 0.000006432 -0.000018836 -0.000024301 0.000015437 0.000018330 0.000012420 0.000041651 0.000011596 0.000001215 -0.000039840 -0.000006609 -0.000008256 -0.000023412 0.000004292 0.000053071 -0.000031639 0.000015985 0.000015824 0.000007972 -0.000011647 -0.000029371 0.000027068 0.000012744 0.000030801 0.000003556 -0.000014131 -0.000040735 -0.000031212 -0.000012907 0.000003662 0.000045747 -0.000001389 0.000000924 0.000022747 -0.000001950 -0.000014537 -0.000005865 -0.000009795 0.000002640 -0.000011452 -0.000004625 -0.000012309 -0.000033702 0.000004376 -0.000006547 -0.000003007 -0.000010889 0.000007234 -0.000002608 -0.000009239 0.000015715 0.000005859 -0.000002349 0.000006940 0.000003906 -0.000007941 -0.000003613 -0.000016910 -0.000002925 0.000005212 -0.000003657 -0.000008300 -0.000003328 -0.000000570 -0.000012308 -0.000004667 -0.000018781 -0.000030299 -0.000007548 -0.000017752 -0.000003878 0.000001298 -0.000008517 -0.000004458 -0.000015831 0.000004752 -0.000001607 0.000005995 -0.000007042 -0.000009244 0.000009032 -0.000002046 0.000007779 0.000000455 0.000000672 -0.000001602 0.000004137 0.000005487 0.000004365 0.000001460 0.000005792 0.000002802 -0.000002699 -0.000000204 0.000003047 -0.000006795 -0.000002638 0.000005195 -0.000002262 -0.000002060 0.000001457 0.000005900 -0.000005054 -0.000000813 -0.000007919 -0.000000448 0.000002514 0.000002449 0.000014716 0.000010509 0.000000673 0.000002975 0.000008908 0.000005009 0.000001864 -0.000006301 -0.000002295 -0.000002686 -0.000001556 0.000003980 -0.000001298 0.000006748 334.2655999999998 AuxInfo=1/0/N:20,27,25,26,21,22,23,24,17,18,11,6,7,10,8,9,14,19,12,5,13,15,16,3,4,2,1/E:(3,4)(7,8)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,21.3,22.3,23.3,27.1/rA:54O1NNNCCCCCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s2s7;s2;s10;s11;s12;s4s12;s4s13;s1s3;s13;s15;s16;s4;s17;s18s21;s19;s19;s23;s24;s25s26;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s14;s17;s18;s20;s20;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000213641 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C23H27N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.2655999999998 0 1 AuxInfo=1/0/N:20,27,25,26,21,22,23,24,17,18,11,6,7,10,8,9,14,19,12,5,13,15,16,3,4,2,1/E:(3,4)(7,8)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,21.3,22.3,23.3,27.1/rA:54O1NNNCCCCCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s2s7;s2;s10;s11;s12;s4s12;s4s13;s1s3;s13;s15;s16;s4;s17;s18s21;s19;s19;s23;s24;s25s26;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s14;s17;s18;s20;s20;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16891.inp" -scrdir="/scratch/" chk=000213641-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 000213641 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000116 0.000027 0.065471 0.023553 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.673309e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2232.1883453296 324 756 324 97 97 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 54 54 54 1.00e+00 60 F C23H27N3O 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 0 334.2655999999998 AuxInfo=1/0/N:20,27,25,26,21,22,23,24,17,18,11,6,7,10,8,9,14,19,12,5,13,15,16,3,4,2,1/E:(3,4)(7,8)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,21.3,22.3,23.3,27.1/rA:54O1NNNCCCCCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s2s7;s2;s10;s11;s12;s4s12;s4s13;s1s3;s13;s15;s16;s4;s17;s18s21;s19;s19;s23;s24;s25s26;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s14;s17;s18;s20;s20;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3411396 0.0634406 0.0566581 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= 23436 NPrTT= 118989 LenC2= 17747 LenP2D= 53521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.44D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 299 300 300 300 301 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1130.16347034098 -1130.30956389232 -0.146093551334 -1130.40059703775 -0.091033145436 -1129.56656360594 0.834033431814 -1130.55131679815 -0.984753192215 -1130.61502554656 -0.063708748409 -1130.62505972551 -0.010034178942 -1130.62551293669 -0.000453211188 -1130.62570933705 -0.000196400361 -1130.62571616669 -0.000006829635 -1130.62587154156 -0.000155374872 -1130.62587822781 -0.000006686249 -1130.62587191211 0.000006315697 -1130.62587970600 -0.000007793888 -1130.62587998369 -0.000000277686 -1130.62587998923 -0.000000005537 -1130.62587998941 -0.000000000184 -1130.62587998944 -0.000000000033 -1130.62587999 18 1.124812913398e+03 -7.093152508327e+03 2.605525369610e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338014 IEndB= 338014 NGot= 939524096 MDV= 939308023 LenX= 939308023 LenY= 939202606 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523228 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 6.23D+02 1.23D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 1.86D+02 2.83D+00. 162 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 8.53D-01 5.80D-02. 162 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 2.17D-04 9.12D-04. 99 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 3.37D-08 1.44D-05. 4 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 2.75D-12 1.86D-07. 3 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 1.99D-15 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 754 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.442 -12.342 303.368 1.828 20.910 189.051 497.102 -14.730 606.689 5.885 71.859 350.086 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8627.500S 2017-11-16T19:29:20.000+01:00 -18.72344 -14.04503 -14.02022 -13.98728 -9.99424 -9.94303 -9.93644 -9.92983 -9.92548 -9.92386 -9.92186 -9.91871 -9.91522 -9.91507 -9.91492 -9.91485 -9.91183 -9.90825 -9.90209 -9.90004 -9.89804 -9.89772 -9.89739 -9.89583 -9.89525 -9.89356 -9.88696 -0.93652 -0.90108 -0.84805 -0.83235 -0.78280 -0.76383 -0.73496 -0.72032 -0.69074 -0.68421 -0.68146 -0.67898 -0.66769 -0.64930 -0.62155 -0.59325 -0.57208 -0.56691 -0.55526 -0.55209 -0.53827 -0.52815 -0.51903 -0.50104 -0.49935 -0.47986 -0.45924 -0.44539 -0.43887 -0.43190 -0.42106 -0.41910 -0.41693 -0.41263 -0.40567 -0.40061 -0.39876 -0.39068 -0.38806 -0.38139 -0.37934 -0.37504 -0.36907 -0.36106 -0.35567 -0.34824 -0.34639 -0.34539 -0.33797 -0.32988 -0.32450 -0.32215 -0.31669 -0.31004 -0.30917 -0.30467 -0.30278 -0.29499 -0.28717 -0.28334 -0.27989 -0.27500 -0.23578 -0.23423 -0.22979 -0.21096 -0.19563 -0.19534 -0.17402 -0.16287 -0.06892 -0.04437 -0.04155 -0.00834 0.01359 0.02812 0.04600 0.07114 0.07801 0.08128 0.08755 0.09121 0.09615 0.10241 0.10349 0.10720 0.11756 0.11942 0.12093 0.12371 0.12717 0.12919 0.13026 0.13375 0.13648 0.13919 0.14434 0.14985 0.15395 0.15566 0.15918 0.16031 0.16352 0.16626 0.17499 0.17941 0.18140 0.18707 0.19504 0.19882 0.20196 0.20451 0.20614 0.20771 0.21082 0.21370 0.21932 0.22582 0.23058 0.23428 0.23577 0.24272 0.24841 0.25436 0.25896 0.25987 0.26455 0.26879 0.27295 0.27689 0.27749 0.28052 0.28380 0.29326 0.29614 0.30095 0.30760 0.31900 0.32831 0.33011 0.33311 0.33696 0.34174 0.34444 0.35026 0.35157 0.35650 0.35869 0.36269 0.36749 0.36913 0.37195 0.37550 0.38309 0.38396 0.38836 0.39203 0.39519 0.39690 0.40464 0.40783 0.41049 0.41325 0.41482 0.41592 0.42513 0.42923 0.43369 0.43653 0.43923 0.44067 0.44944 0.45606 0.46123 0.47099 0.47685 0.48002 0.48591 0.49176 0.50245 0.51362 0.51610 0.52530 0.53467 0.54009 0.55578 0.56360 0.57669 0.58578 0.58817 0.60284 0.60769 0.61401 0.61769 0.62179 0.62474 0.64146 0.65322 0.66195 0.66947 0.67293 0.68910 0.70706 0.71884 0.72142 0.74734 0.76139 0.79053 0.79774 0.81045 0.82987 0.83917 0.84313 0.85366 0.87171 0.88116 0.89780 0.90165 0.90684 0.92563 0.93053 0.93762 0.94458 0.95415 0.96558 0.96934 0.97735 0.98076 0.98595 0.99966 1.00395 1.01776 1.03851 1.04433 1.05085 1.05405 1.05569 1.06541 1.08431 1.09049 1.10581 1.10877 1.12116 1.13172 1.13775 1.15241 1.15479 1.17488 1.17892 1.18017 1.21179 1.21933 1.23216 1.24441 1.25821 1.27378 1.28431 1.29066 1.31127 1.31657 1.32315 1.38736 1.42155 1.46430 1.47264 1.47834 1.51381 1.52658 1.60330 1.72918 22.28711 22.32811 22.48777 22.50026 22.51066 22.53730 22.54890 22.58426 22.58819 22.59054 22.59503 22.60367 22.62674 22.66065 22.66269 22.67022 22.67435 22.68579 22.69202 22.69928 22.75877 22.77026 22.80475 31.51697 31.52740 31.55945 41.58181 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 O N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.287288 -0.059484 -0.412505 -0.156569 -0.055190 -0.468168 -0.421896 -0.372414 -0.389866 -0.348523 -0.572775 0.404593 0.110306 -0.462741 0.241296 0.164590 -0.413517 -0.351138 0.259402 -0.636185 -0.258108 -0.230122 -0.352808 -0.359537 -0.224139 -0.237803 -0.228155 0.268478 0.218531 0.209584 0.240179 0.209062 0.152511 0.219894 0.218428 0.180323 0.197161 0.220046 0.209076 0.224441 0.299890 0.266285 0.228549 0.231583 0.230798 0.238025 0.238199 0.217967 0.219430 0.274956 0.214791 0.231188 0.228031 0.231343 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N N N C C C C C C C C C C C C C C C C C C C C C C C -0.287288 -0.059484 -0.112615 -0.156569 0.213289 -0.040053 0.027344 -0.000009 0.008885 0.068684 -0.139259 0.404593 0.110306 -0.196457 0.241296 0.164590 -0.184968 -0.119555 0.259402 0.070836 -0.040142 -0.010692 -0.077852 -0.144745 0.007048 -0.009772 0.003188 0.00000 1.68255627e+00 6.70474479e-01 -1.18785362e-01 3.20442484e+02 -1.23416180e+01 3.03367936e+02 1.82829594e+00 2.09097270e+01 1.89050929e+02 -5.0020 -0.0005 0.0002 0.0008 3.3516 6.9385 10.6442 14.0557 19.2402 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4455 13.6686 19.1943 30.1434 42.8255 58.3218 60.3080 64.7588 86.0452 106.9675 129.7591 135.4925 167.6437 180.0927 205.3139 219.9982 236.0720 239.5837 247.0764 264.7015 296.6856 321.9597 350.2742 380.9445 398.0087 403.2355 415.1046 426.9166 429.1709 478.9800 485.5893 516.0130 523.7156 529.8041 533.3374 563.2681 573.4077 612.4365 614.9984 653.8475 657.7860 671.0919 693.9610 704.7552 746.2176 746.6144 754.6657 764.8629 780.2708 787.6472 791.3093 799.8813 807.0895 817.1420 847.1132 853.3107 881.0187 906.2986 927.6933 932.1074 956.8261 967.2511 983.0777 987.5572 989.7865 1004.1514 1004.7951 1008.8648 1010.8974 1019.6418 1025.6561 1038.2444 1054.7940 1057.7174 1080.9946 1090.2268 1103.8124 1118.2866 1123.3705 1127.3494 1131.3931 1135.3160 1150.0318 1166.4140 1172.6141 1177.3675 1184.2306 1189.0363 1204.8989 1233.2197 1249.7123 1255.2350 1259.8492 1285.6029 1290.3909 1297.6906 1308.1547 1314.9419 1332.0171 1335.5311 1336.0844 1350.4681 1363.0206 1364.1480 1366.9002 1372.6335 1384.3227 1394.1814 1412.8722 1431.8849 1435.1010 1445.0901 1457.8287 1459.8843 1461.6698 1466.8116 1470.7679 1473.2063 1474.0875 1481.1906 1484.4503 1491.0973 1495.4418 1561.9602 1567.6579 1581.0707 1602.7310 1611.1669 1625.4096 2762.3321 2831.6167 2860.2776 2974.3197 2981.7982 2997.6455 3001.7412 3023.9134 3030.9236 3034.5958 3040.9830 3049.8282 3053.5237 3063.6897 3073.4472 3105.1965 3116.5107 3119.8766 3129.4752 3130.7058 3143.3890 3143.7686 3157.3063 3160.5627 3168.7927 3209.5829 3543.1997 5.0729 4.9835 4.2655 4.1050 4.9331 3.3096 2.1399 1.5904 4.0662 3.7947 4.5324 2.7844 3.5687 3.8427 3.1966 2.9386 3.6708 3.0357 3.0730 3.4990 3.2190 4.2299 2.7571 2.3840 3.3497 2.8688 2.7521 2.9143 3.2513 3.1603 4.8997 2.7062 3.3026 3.0101 1.6596 4.7852 3.7486 3.4792 6.3365 3.7552 6.0617 2.7568 3.3063 1.6441 3.4405 1.3178 3.5822 4.0061 2.0833 1.5356 2.4093 1.7157 2.0029 3.3734 1.5004 1.2546 3.3756 2.4602 1.3809 1.4673 2.5001 1.2965 1.4032 2.6072 5.3901 1.8800 1.3488 2.4878 2.1756 1.9589 2.3052 3.1564 2.1349 2.1630 1.5792 1.5443 2.3471 1.3047 2.5041 1.7192 1.8537 2.6998 2.6134 1.2141 1.0590 1.2272 1.1587 1.1266 1.4787 1.7403 1.6281 1.6279 1.4736 1.3571 1.1903 1.5203 1.4942 1.3299 1.9854 1.7164 1.3913 1.4814 1.5194 1.7374 1.9894 2.6876 9.2194 1.4372 4.3671 2.2074 1.5419 1.1031 1.1484 1.6085 1.1010 1.0418 2.5971 1.1053 1.1840 2.5607 1.2831 1.7408 1.1708 6.1634 6.7638 6.7859 6.8026 6.1286 7.2192 1.0714 1.0708 1.0702 1.0357 1.0624 1.0619 1.0629 1.0874 1.0856 1.0854 1.0869 1.1019 1.0995 1.1011 1.1015 1.0984 1.0871 1.0850 1.0885 1.0869 1.0949 1.0921 1.0956 1.1001 1.1006 1.0979 1.0772 0.0003 0.0005 0.0009 0.0022 0.0053 0.0066 0.0046 0.0039 0.0177 0.0256 0.0450 0.0301 0.0591 0.0734 0.0794 0.0838 0.1205 0.1027 0.1105 0.1444 0.1669 0.2583 0.1993 0.2038 0.3126 0.2748 0.2794 0.3129 0.3528 0.4272 0.6807 0.4245 0.5337 0.4978 0.2781 0.8945 0.7262 0.7689 1.4120 0.9459 1.5453 0.7315 0.9381 0.4811 1.1288 0.4328 1.2020 1.3808 0.7473 0.5613 0.8889 0.6467 0.7687 1.3271 0.6344 0.5382 1.5437 1.1906 0.7002 0.7511 1.3486 0.7146 0.7990 1.4981 3.1112 1.1169 0.8023 1.4919 1.3099 1.1999 1.4288 2.0047 1.3995 1.4258 1.0873 1.0815 1.6849 0.9613 1.8619 1.2873 1.3980 2.0503 2.0364 0.9732 0.8580 1.0023 0.9574 0.9384 1.2648 1.5594 1.4981 1.5112 1.3780 1.3215 1.1677 1.5084 1.5065 1.3548 2.0755 1.8037 1.4633 1.5918 1.6631 1.9049 2.1900 2.9835 10.4095 1.6460 5.1363 2.6665 1.8710 1.3573 1.4380 2.0198 1.3859 1.3206 3.3100 1.4133 1.5158 3.3100 1.6659 2.2804 1.5427 8.8595 9.7936 9.9944 10.2955 9.3732 11.2373 4.8166 5.0588 5.1585 5.3984 5.5652 5.6222 5.6428 5.8585 5.8758 5.8889 5.9217 6.0384 6.0402 6.0893 6.1306 6.2402 6.2211 6.2221 6.2807 6.2767 6.3740 6.3595 6.4348 6.4744 6.5111 6.6638 7.9681 0.7765 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