Gaussian 09 GINC-KIMIK2025 CBGUSER 000210631 EM64L-G09RevD.01 20-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 338.25099999999975 0 1 AuxInfo=1/0/N:13,11,26,27,22,24,23,25,8,9,18,20,19,21,6,7,10,12,16,17,5,15,14,4,3,2,1/E:(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,19.3,20.3,22.3,25.1/rA:56OOO1NCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7s8;s4;s4;s1s10;s11;s2;s1s3s14;s14;s14;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s2;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2899.inp" -scrdir="/scratch/" chk=000210631.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 000210631 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 16 16 16 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 1 1 15.9949146 15.9949146 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 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 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 12 15 14 46 15 5 10 11 6 7 28 8 29 30 9 31 32 9 33 34 35 36 12 37 38 13 39 40 41 42 43 44 45 15 16 17 18 20 19 21 22 47 23 48 24 49 25 50 26 51 27 52 26 53 27 54 55 56 1.4701 1.3611 1.4362 0.9942 1.2102 1.502 1.4979 1.493 1.5492 1.5488 1.1195 1.5364 1.106 1.1075 1.5398 1.0998 1.1057 1.5433 1.1031 1.1023 1.1025 1.1028 1.5338 1.1124 1.1129 1.5306 1.1131 1.1139 1.1076 1.1023 1.0957 1.0953 1.0959 1.5524 1.5181 1.522 1.4019 1.402 1.4021 1.4 1.3969 1.0923 1.3971 1.093 1.3976 1.0935 1.3972 1.1011 1.3989 1.0885 1.3987 1.0889 1.3981 1.0886 1.3987 1.0888 1.0885 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 12 14 5 5 10 4 4 4 6 6 7 5 5 5 8 8 29 5 5 5 9 9 31 6 6 6 9 9 33 7 7 7 8 8 35 4 4 4 12 12 37 4 4 4 13 13 39 1 1 1 10 10 41 11 11 11 43 43 44 2 2 2 15 15 16 1 1 3 14 14 18 14 14 19 16 16 22 17 17 23 16 16 24 17 17 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 46 10 11 11 6 7 28 7 28 28 8 29 30 29 30 30 9 31 32 31 32 32 9 33 34 33 34 34 8 35 36 35 36 36 12 37 38 37 38 38 13 39 40 39 40 40 10 41 42 41 42 42 43 44 45 44 45 45 15 16 17 16 17 17 3 14 14 18 20 20 19 21 21 22 47 47 23 48 48 24 49 49 25 50 50 26 51 51 27 52 52 26 53 53 27 54 54 24 55 55 25 56 56 117.8091 110.9664 111.6094 113.6609 111.5625 110.7199 112.4991 111.2101 103.8895 109.2439 108.9979 105.3409 110.2618 111.996 110.5135 112.6248 106.1766 105.5711 111.8842 110.3881 111.8683 110.2616 106.9185 106.7118 110.9449 111.0455 110.6638 111.2738 106.2667 107.1166 110.7658 110.9164 111.1064 110.68 106.3086 108.2961 111.1272 113.2219 109.2188 109.6448 105.2628 116.2233 107.4618 107.3246 109.8978 109.8341 105.535 108.9996 101.2338 108.8774 113.4504 112.8413 110.7195 111.8934 112.0837 110.9131 107.2792 107.2041 107.1993 104.7719 105.7895 109.4316 113.8982 110.6095 111.9007 123.2828 113.32 123.383 120.5757 119.4965 119.9127 118.7059 121.4052 119.8722 119.901 120.2209 119.8749 119.9933 119.4648 120.5414 119.9354 119.7 120.3638 119.9743 120.4957 119.529 120.2011 119.788 120.0109 120.0993 119.8383 120.0621 120.1497 119.764 120.0864 120.1665 119.8014 120.0319 119.8999 120.0319 120.0681 119.8913 120.0427 120.0657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D154 D155 15 15 15 12 12 46 46 46 10 10 10 11 11 11 5 5 5 11 11 11 5 5 5 10 10 10 4 4 4 7 7 7 28 28 28 4 4 4 6 6 6 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 4 4 4 37 37 37 38 38 38 4 4 4 39 39 39 40 40 40 2 2 16 16 17 17 2 2 15 15 17 17 2 2 15 15 16 16 14 14 20 20 14 14 18 18 14 14 21 21 14 14 19 19 16 16 47 47 17 17 48 48 16 16 49 49 17 17 50 50 18 18 51 51 19 19 52 52 20 20 53 53 21 21 54 54 1 1 1 1 1 2 2 2 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 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 12 15 15 14 14 14 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 10 41 42 3 14 15 16 17 6 7 28 6 7 28 12 37 38 12 37 38 13 39 40 13 39 40 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 9 33 34 9 33 34 9 33 34 8 35 36 8 35 36 8 35 36 7 35 36 7 35 36 7 35 36 1 41 42 1 41 42 1 41 42 43 44 45 43 44 45 43 44 45 1 3 1 3 1 3 18 20 18 20 18 20 19 21 19 21 19 21 22 47 22 47 24 49 24 49 23 48 23 48 25 50 25 50 26 51 26 51 27 52 27 52 26 53 26 53 27 54 27 54 24 55 24 55 25 56 25 56 22 55 22 55 23 56 23 56 -86.4427 153.7229 37.0354 1.8902 -179.442 37.0437 157.7043 -81.5789 -64.7647 179.4837 56.8888 167.9963 52.2447 -70.3501 99.1353 -140.901 -22.6791 -132.499 -12.5353 105.6866 60.1415 -63.4084 -176.5019 -67.1219 169.3282 56.2347 -154.359 -35.1093 82.8865 -33.362 85.8876 -156.1166 82.8382 -157.9121 -39.9163 151.2987 -86.7887 32.1489 31.5033 153.4159 -87.6465 -84.8696 37.043 155.9806 22.5598 -98.0662 143.9877 -96.5222 142.8517 24.9056 144.9102 24.2841 -93.6619 -17.869 -139.1838 103.0136 -139.7919 98.8934 -18.9092 101.3646 -19.9501 -137.7527 -2.9063 118.1934 -123.9386 117.8996 -121.0008 -3.1327 -124.1892 -3.0895 114.7785 -117.0442 -5.0848 121.8692 121.8045 -126.2362 0.7179 6.9413 118.9006 -114.1453 -62.6858 57.8785 177.6571 59.5916 -179.8441 -60.0655 175.2717 -64.164 55.6146 165.1862 -16.1476 50.0588 -131.275 -76.9908 101.6754 -169.5769 11.8333 -55.0504 126.3598 71.3257 -107.2641 -21.0418 160.4487 -135.9727 45.5178 95.8818 -82.6277 -178.5771 2.0725 0.0068 -179.3436 178.6631 -1.6543 0.0638 179.7464 -179.1774 0.553 -0.6445 179.086 179.067 -0.5624 0.5746 -179.0548 -0.0014 -179.9556 179.3513 -0.603 0.2828 -179.9301 -179.4447 0.3423 -0.1401 179.8669 -179.8206 0.1864 -0.1434 -179.9956 179.4896 -0.3626 -0.0746 179.9864 179.8795 -0.0595 0.1491 179.9618 -179.6375 0.1753 0.1455 -179.9155 -179.8616 0.0775 -0.2192 179.9681 179.6326 -0.1801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 327 336 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 56 56 56 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= 24310 NPrTT= 122919 LenC2= 20983 LenP2D= 63746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 7.25D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00188 0.00217 0.00358 0.00373 0.00438 0.00505 0.00567 0.00584 0.00763 0.00877 0.01184 0.01289 0.01518 0.01554 0.01955 0.02050 0.02082 0.02085 0.02099 0.02101 0.02103 0.02107 0.02109 0.02113 0.02114 0.02115 0.02116 0.02117 0.02119 0.02120 0.02135 0.02230 0.02467 0.04053 0.04072 0.04123 0.04198 0.04476 0.04718 0.04787 0.04946 0.04997 0.05244 0.05342 0.05408 0.05456 0.05513 0.05592 0.05611 0.05679 0.05741 0.06319 0.06863 0.07044 0.07115 0.07219 0.08272 0.08754 0.08863 0.09224 0.09471 0.09857 0.10228 0.11237 0.11667 0.12538 0.13156 0.13586 0.14079 0.15792 0.15837 0.15883 0.15964 0.15997 0.15998 0.16000 0.16001 0.16002 0.16008 0.16020 0.16040 0.16080 0.16359 0.17844 0.19058 0.19277 0.19681 0.20244 0.20451 0.21621 0.21979 0.22003 0.22050 0.22121 0.22287 0.23386 0.23829 0.24031 0.24860 0.25552 0.26073 0.26272 0.26447 0.27338 0.27924 0.28233 0.28640 0.29160 0.29454 0.29916 0.30571 0.31437 0.31994 0.32210 0.32326 0.32354 0.32438 0.32624 0.32821 0.32921 0.33036 0.33118 0.33231 0.33372 0.33397 0.33428 0.33458 0.33584 0.33690 0.33791 0.34067 0.34162 0.34211 0.34363 0.34518 0.34683 0.34941 0.34949 0.34970 0.34980 0.34988 0.35030 0.35301 0.36858 0.38237 0.41561 0.41775 0.41990 0.42400 0.42976 0.45297 0.45626 0.45727 0.45820 0.45898 0.46026 0.46246 0.48557 0.50807 0.54575 0.90294 RFO step: Lambda=-1.65375750D-08. 1 2 0.00042963 0.00000009 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 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 D154 D155 2.84881 2.59177 2.77188 1.88722 2.37920 2.80307 2.79883 2.80891 2.93302 2.93155 2.12022 2.93217 2.09347 2.08853 2.94547 2.08716 2.09269 2.96422 2.08983 2.08650 2.08705 2.08842 2.91391 2.09168 2.09447 2.93421 2.08772 2.09118 2.07732 2.08426 2.08875 2.08984 2.08995 2.95043 2.92064 2.93041 2.67341 2.67766 2.67823 2.67917 2.67017 2.06728 2.66750 2.06660 2.66799 2.06680 2.67211 2.06874 2.67098 2.07105 2.67271 2.07104 2.67219 2.07116 2.66981 2.07130 2.07109 2.07090 2.03746 1.86556 2.00625 2.03160 1.98614 1.98285 1.98557 1.94047 1.77498 1.87972 1.89012 1.81238 1.88412 1.98546 1.93047 1.96274 1.88706 1.82890 1.97688 1.88521 1.95805 1.93127 1.88264 1.83622 1.92505 1.94944 1.92535 1.96167 1.86714 1.84762 1.93518 1.93667 1.95112 1.93028 1.86438 1.90166 1.93749 1.94589 1.89614 1.91400 1.86789 2.02247 1.89104 1.87282 1.90919 1.90646 1.85445 1.94171 1.81065 1.89691 1.95128 1.92704 1.93276 1.94567 1.94555 1.92324 1.88582 1.88188 1.87916 1.84111 1.87142 1.91266 1.93066 1.92362 1.97850 2.16991 1.99072 2.12253 2.13156 2.07022 2.08123 2.05318 2.15100 2.07864 2.09985 2.09586 2.08740 2.10241 2.06744 2.11327 2.10132 2.07406 2.10736 2.10018 2.09445 2.08856 2.10047 2.08777 2.09493 2.10007 2.08822 2.09489 2.09874 2.08923 2.09520 2.10073 2.08711 2.09534 2.08474 2.09878 2.09964 2.08431 2.09960 2.09927 -1.44492 2.73771 0.68041 -0.00031 -3.13360 0.41388 2.47225 -1.65665 -1.04030 -3.06030 1.08346 2.85693 0.83693 -1.30249 1.93615 -2.25961 -0.17873 -1.94141 0.14602 2.22689 1.11149 -1.04123 -3.03685 -1.28298 2.84749 0.85187 -2.88762 -0.83783 1.25636 -0.74683 1.30296 -2.88604 1.23833 -2.99507 -0.90088 2.81921 -1.32433 0.75973 0.68027 2.81992 -1.37920 -1.29711 0.84253 2.92660 0.52778 -1.54838 2.66081 -1.48950 2.71753 0.64352 2.68192 0.60576 -1.46824 -0.35893 -2.47821 1.73603 -2.51075 1.65315 -0.41580 1.66895 -0.45033 -2.51928 -0.10395 2.00503 -2.20308 1.97201 -2.20220 -0.12712 -2.22904 -0.12006 1.95501 -3.13175 -1.11638 1.04371 1.03852 3.05389 -1.06920 -0.99751 1.01786 -3.10523 -1.08829 1.02067 3.10604 1.05490 -3.11932 -1.03396 3.07796 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-0.00033 0.00008 0.00017 0.00009 -0.00011 -0.00004 -0.00004 -0.00053 -0.00046 -0.00046 -0.00006 0.00004 0.00000 0.00009 0.00019 0.00015 -0.00004 0.00005 0.00002 0.00014 0.00006 0.00010 0.00004 -0.00004 -0.00001 0.00018 0.00010 0.00014 -0.00019 -0.00030 -0.00027 -0.00028 -0.00040 -0.00037 -0.00034 -0.00045 -0.00043 -0.00015 -0.00016 -0.00012 -0.00002 -0.00002 0.00002 -0.00003 -0.00004 0.00001 0.00020 0.00021 0.00019 0.00033 0.00035 0.00032 0.00027 0.00028 0.00026 0.00003 0.00003 0.00005 -0.00009 -0.00008 -0.00006 0.00006 0.00006 0.00008 0.00019 0.00013 0.00017 0.00015 0.00008 0.00012 0.00010 0.00003 0.00007 0.00018 0.00019 0.00019 0.00019 0.00028 0.00028 -0.00029 -0.00022 -0.00036 -0.00028 -0.00039 -0.00031 0.00033 0.00044 0.00033 0.00043 0.00039 0.00050 0.00009 0.00010 0.00001 0.00003 -0.00007 -0.00008 0.00000 -0.00001 0.00001 0.00004 -0.00009 -0.00006 -0.00001 0.00009 0.00009 0.00019 -0.00001 -0.00001 -0.00003 -0.00003 0.00003 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00012 -0.00010 0.00000 0.00005 0.00000 0.00005 0.00004 0.00000 0.00003 -0.00001 0.00001 -0.00004 -0.00001 -0.00005 -0.00004 0.00000 -0.00006 -0.00002 2.84876 2.59175 2.77181 1.88721 2.37917 2.80301 2.79867 2.80885 2.93308 2.93154 2.12023 2.93214 2.09345 2.08854 2.94544 2.08716 2.09268 2.96421 2.08983 2.08651 2.08706 2.08841 2.91391 2.09170 2.09447 2.93422 2.08771 2.09119 2.07735 2.08427 2.08876 2.08984 2.08995 2.95055 2.92065 2.93034 2.67340 2.67767 2.67823 2.67916 2.67017 2.06728 2.66751 2.06660 2.66797 2.06682 2.67213 2.06872 2.67098 2.07105 2.67271 2.07104 2.67220 2.07116 2.66980 2.07130 2.07109 2.07091 2.03744 1.86559 2.00636 2.03171 1.98624 1.98289 1.98567 1.94050 1.77500 1.87961 1.89003 1.81238 1.88418 1.98532 1.93053 1.96275 1.88706 1.82887 1.97678 1.88532 1.95804 1.93128 1.88266 1.83625 1.92512 1.94940 1.92539 1.96160 1.86710 1.84764 1.93519 1.93665 1.95111 1.93030 1.86435 1.90181 1.93753 1.94587 1.89611 1.91393 1.86782 2.02239 1.89106 1.87291 1.90916 1.90650 1.85440 1.94171 1.81064 1.89688 1.95130 1.92706 1.93276 1.94562 1.94553 1.92332 1.88581 1.88189 1.87916 1.84105 1.87146 1.91275 1.93064 1.92366 1.97842 2.16989 1.99075 2.12252 2.13160 2.07017 2.08123 2.05324 2.15094 2.07864 2.09984 2.09586 2.08742 2.10240 2.06748 2.11324 2.10133 2.07408 2.10733 2.10019 2.09441 2.08859 2.10048 2.08776 2.09493 2.10008 2.08822 2.09488 2.09873 2.08923 2.09520 2.10072 2.08714 2.09533 2.08474 2.09878 2.09964 2.08431 2.09960 2.09927 -1.44512 2.73749 0.68022 -0.00048 -3.13377 0.41363 2.47196 -1.65696 -1.04013 -3.06024 1.08353 2.85668 0.83656 -1.30284 1.93581 -2.25986 -0.17906 -1.94133 0.14619 2.22698 1.11138 -1.04127 -3.03689 -1.28351 2.84703 0.85140 -2.88768 -0.83780 1.25636 -0.74674 1.30314 -2.88589 1.23829 -2.99502 -0.90087 2.81935 -1.32427 0.75983 0.68031 2.81988 -1.37921 -1.29693 0.84264 2.92673 0.52759 -1.54868 2.66053 -1.48978 2.71713 0.64315 2.68158 0.60531 -1.46867 -0.35908 -2.47837 1.73591 -2.51077 1.65313 -0.41578 1.66892 -0.45037 -2.51928 -0.10375 2.00524 -2.20289 1.97234 -2.20185 -0.12680 -2.22877 -0.11978 1.95527 -3.13172 -1.11635 1.04377 1.03843 3.05381 -1.06926 -0.99745 1.01793 -3.10515 -1.08810 1.02080 3.10620 1.05505 -3.11924 -1.03384 3.07806 -1.09623 0.98918 2.88060 -0.25294 0.86247 -2.27107 -1.33929 1.81035 2.61309 -0.54947 -1.67103 1.44959 0.49976 -2.66279 -0.44715 2.72373 -2.46584 0.70503 1.64276 -1.46955 3.11483 -0.03950 -0.00567 3.12319 -3.11493 0.05834 0.00631 -3.10360 -3.11565 0.03743 -0.00209 -3.13219 3.11866 -0.02134 0.00676 -3.13324 -0.00007 3.13589 -3.12900 0.00696 -0.00272 3.14082 3.12707 -0.01258 -0.00120 -3.13606 3.10810 -0.02676 -0.00666 3.13649 3.13334 -0.00669 0.00521 3.13893 -3.13073 0.00299 0.00287 -3.13720 -3.14067 0.00244 -0.00457 -3.13829 3.13026 -0.00345 0.00180 -3.14131 -3.14136 -0.00129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.001988 0.000430 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.361979e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 12 15 14 46 15 5 10 11 6 7 28 8 29 30 9 31 32 9 33 34 35 36 12 37 38 13 39 40 41 42 43 44 45 15 16 17 18 20 19 21 22 47 23 48 24 49 25 50 26 51 27 52 26 53 27 54 55 56 1.5075 1.3715 1.4668 0.9987 1.259 1.4833 1.4811 1.4864 1.5521 1.5513 1.122 1.5516 1.1078 1.1052 1.5587 1.1045 1.1074 1.5686 1.1059 1.1041 1.1044 1.1051 1.542 1.1069 1.1083 1.5527 1.1048 1.1066 1.0993 1.1029 1.1053 1.1059 1.106 1.5613 1.5455 1.5507 1.4147 1.417 1.4173 1.4178 1.413 1.094 1.4116 1.0936 1.4118 1.0937 1.414 1.0947 1.4134 1.096 1.4143 1.0959 1.4141 1.096 1.4128 1.0961 1.096 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 12 14 5 5 10 4 4 4 6 6 7 5 5 5 8 8 29 5 5 5 9 9 31 6 6 6 9 9 33 7 7 7 8 8 35 4 4 4 12 12 37 4 4 4 13 13 39 1 1 1 10 10 41 11 11 11 43 43 44 2 2 2 15 15 16 1 1 3 14 14 18 14 14 19 16 16 22 17 17 23 16 16 24 17 17 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 46 10 11 11 6 7 28 7 28 28 8 29 30 29 30 30 9 31 32 31 32 32 9 33 34 33 34 34 8 35 36 35 36 36 12 37 38 37 38 38 13 39 40 39 40 40 10 41 42 41 42 42 43 44 45 44 45 45 15 16 17 16 17 17 3 14 14 18 20 20 19 21 21 22 47 47 23 48 48 24 49 49 25 50 50 26 51 51 27 52 52 26 53 53 27 54 54 24 55 55 25 56 56 116.7376 106.8887 114.9499 116.4022 113.7974 113.6092 113.7646 111.1808 101.699 107.7001 108.296 103.8415 107.9523 113.7583 110.608 112.4568 108.1204 104.788 113.2668 108.0145 112.1878 110.6539 107.8676 105.2076 110.2972 111.6947 110.3142 112.3956 106.9792 105.861 110.8777 110.9629 111.7907 110.5966 106.8212 108.957 111.0103 111.491 108.6406 109.6644 107.0225 115.8788 108.3484 107.305 109.3886 109.2321 106.2521 111.2518 103.7424 108.6851 111.8 110.4111 110.7393 111.4785 111.4716 110.1934 108.0496 107.8238 107.6678 105.4878 107.2246 109.5874 110.6189 110.2152 113.3598 124.3265 114.0599 121.6118 122.1291 118.6147 119.2454 117.6387 123.2431 119.0976 120.3125 120.084 119.5995 120.4595 118.4559 121.0814 120.3968 118.8351 120.7428 120.3312 120.003 119.6657 120.3479 119.6204 120.0309 120.3252 119.6462 120.0285 120.2491 119.7039 120.0458 120.363 119.5828 120.0541 119.4468 120.2511 120.3005 119.4222 120.2982 120.2795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D153 D154 15 15 15 12 12 46 46 46 10 10 10 11 11 11 5 5 5 11 11 11 5 5 5 10 10 10 4 4 4 7 7 7 28 28 28 4 4 4 6 6 6 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 4 4 4 37 37 37 38 38 38 4 4 4 39 39 39 40 40 40 2 2 16 16 17 17 2 2 15 15 17 17 2 2 15 15 16 16 14 14 20 20 14 14 18 18 14 14 21 21 14 14 19 19 16 16 47 47 17 17 48 48 16 16 49 49 17 17 50 50 18 18 51 51 19 19 52 52 20 20 53 53 21 21 54 1 1 1 1 1 2 2 2 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 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 12 12 12 15 15 14 14 14 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 10 41 42 3 14 15 16 17 6 7 28 6 7 28 12 37 38 12 37 38 13 39 40 13 39 40 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 9 33 34 9 33 34 9 33 34 8 35 36 8 35 36 8 35 36 7 35 36 7 35 36 7 35 36 1 41 42 1 41 42 1 41 42 43 44 45 43 44 45 43 44 45 1 3 1 3 1 3 18 20 18 20 18 20 19 21 19 21 19 21 22 47 22 47 24 49 24 49 23 48 23 48 25 50 25 50 26 51 26 51 27 52 27 52 26 53 26 53 27 54 27 54 24 55 24 55 25 56 25 56 22 55 22 55 23 56 23 -82.788 156.8594 38.9845 -0.0175 -179.5419 23.7134 141.6494 -94.9193 -59.6049 -175.3423 62.0776 163.6902 47.9528 -74.6274 110.9331 -129.4661 -10.2407 -111.2346 8.3662 127.5916 63.6837 -59.658 -173.9989 -73.5091 163.1493 48.8083 -165.4483 -48.0043 71.984 -42.79 74.654 -165.3577 70.9509 -171.6051 -51.6168 161.5286 -75.8786 43.5294 38.9769 161.5697 -79.0223 -74.3192 48.2737 167.6816 30.2397 -88.7155 152.4529 -85.342 155.7028 36.8712 153.6627 34.7075 -84.1241 -20.5651 -141.991 99.4669 -143.8555 94.7186 -23.8235 95.6237 -25.8022 -144.3442 -5.9559 114.8796 -126.2272 112.9879 -126.1766 -7.2834 -127.7147 -6.8792 112.014 -179.4363 -63.9638 59.8005 59.5026 174.9752 -61.2606 -57.1534 58.3192 -177.9166 -62.3544 58.4803 177.9629 60.4412 -178.7241 -59.2415 176.3541 -62.8112 56.6714 165.0356 -14.5032 49.4051 -130.1337 -76.7517 103.7095 149.7358 -31.4697 -95.7226 83.0719 28.6565 -152.549 -25.6387 156.0332 -141.3013 40.3706 94.1008 -84.2273 178.4614 -2.2689 -0.3257 178.944 -178.4683 3.3473 0.3617 -177.8227 -178.5142 2.1425 -0.1144 -179.4578 178.6867 -1.2275 0.3817 -179.5325 -0.0034 179.6737 -179.2766 0.4005 -0.1576 179.9534 179.1683 -0.7207 -0.0683 -179.6834 178.0811 -1.534 -0.3801 179.7077 179.5344 -0.3778 0.2983 179.8446 -179.3775 0.1688 0.1624 -179.7481 -179.949 0.1405 -0.2624 -179.8084 179.3514 -0.1946 0.1054 -179.9841 -179.9829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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-0.02411 -0.00842 -0.00606 0.00037 0.00124 -0.00362 0.00895 0.00892 0.00013 -0.00457 0.00794 -0.00397 0.00582 0.03855 -0.27251 -0.07126 0.01411 0.10039 0.06653 0.03461 0.19830 -0.09210 -0.05790 -0.25140 -0.35647 -0.32692 0.11762 0.45449 -0.18851 -0.05088 0.02268 -0.53655 0.06560 -0.04666 -0.15928 0.15027 -0.31153 -0.07837 0.01292 0.07629 0.06650 0.24141 -0.21320 -0.02042 -0.07642 0.01785 -0.07695 0.23988 -0.34235 0.09372 0.16149 -0.46320 -0.80078 0.20872 0.10033 -0.18463 0.02953 -0.08334 0.09533 -0.05289 -0.21826 0.02720 0.04296 0.00553 -0.12054 -0.16301 -0.47546 -0.27709 0.14650 0.40767 -0.46278 0.39136 -0.30565 0.03438 -0.32415 -0.08120 -0.31289 -0.16450 0.26547 0.02813 0.16787 -0.33279 -0.08735 -0.08899 -0.32351 0.15368 1.97547 0.81360 -0.15627 0.17429 1.72375 0.10478 0.26955 0.84105 0.92028 0.33867 -0.14800 -0.18858 -0.33652 0.46332 0.31870 0.14641 -0.21675 0.01101 0.34011 -0.02002 0.36980 -0.08040 0.04708 0.46555 0.12962 -0.29340 -0.16965 0.13700 0.13053 -0.55709 0.12070 0.02517 0.06466 -0.05178 0.52582 -0.67102 0.08680 0.10773 0.42005 -0.13599 0.47901 0.07408 1.83352 0.27904 2.36539 1.35401 0.54049 -0.21783 0.71475 0.31694 0.06422 -1.29368 0.49852 0.91063 0.09909 -0.10664 -0.03023 0.31131 -0.40997 -0.00450 -0.31244 -0.00758 0.32193 -0.21744 -0.47013 0.36925 0.10576 -0.19328 -0.17131 -0.27468 -0.38149 0.12409 -0.20899 -0.15645 0.28124 -0.37949 0.32920 -0.63268 0.01573 -0.67649 -0.36637 -0.09349 0.12120 0.38358 -0.17625 -0.41960 0.23598 0.25390 0.52119 0.06659 0.28180 0.80079 -0.98449 -1.38783 -0.03910 -1.32677 -0.51980 1.34647 -1.14321 -0.87515 0.40901 -0.25330 -0.95170 0.18048 0.59522 -0.98755 0.56041 0.95153 0.56817 2.32824 -0.10587 -0.13866 -0.13332 -0.65147 -0.60654 -1.24871 1.57401 0.10982 0.50486 0.14219 -0.08371 0.07418 0.28069 0.06140 -0.06250 0.08620 0.01146 0.02889 0.01437 -0.00086 -0.09173 -0.02464 -0.02493 0.05954 -0.00734 -0.00481 0.01423 -0.00412 -0.01148 -0.09144 -0.00540 0.03483 -0.00023 0.03135 0.00446 0.02534 -0.02081 -0.00286 0.00683 0.02184 -0.00300 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 55 H 1S 2S 56 H 1S 2S 1 2.7598 0.9768 -2.0244 3.5593 -151.6831 -156.8899 -160.0062 2.2858 1.7307 -3.7536 4.5099 -0.6968 -3.8131 2.2858 1.7307 -3.7536 -113.4079 32.1790 -63.1028 -9.1377 34.3644 -20.3429 -32.5883 17.6947 19.9313 13.9259 -7435.3034 -3695.5721 -3005.5068 -1122.2966 607.4070 -1072.3878 324.8668 701.8176 444.3115 -1832.1317 -1730.2223 -1174.3588 93.5849 144.2338 -349.8549 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.25099999999975 AuxInfo=1/0/N:13,11,26,27,22,24,23,25,8,9,18,20,19,21,6,7,10,12,16,17,5,15,14,4,3,2,1/E:(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,19.3,20.3,22.3,25.1/rA:56OOO1NCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7s8;s4;s4;s1s10;s11;s2;s1s3s14;s14;s14;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s2;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2619995 0.0941430 0.0856984 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= 319 320 321 321 321 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 24310 NPrTT= 122919 LenC2= 19897 LenP2D= 59690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 9.00D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 312 312 313 313 313 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1172.14458815849 -1172.20179818616 -0.057210027670 -1172.51143928862 -0.309641102460 -1171.13295935664 1.378479931977 -1172.51548944799 -1.382530091346 -1172.66854692423 -0.153057476238 -1172.67012277135 -0.001575847117 -1172.67066283884 -0.000540067492 -1172.67075664105 -0.000093802213 -1172.67076987260 -0.000013231553 -1172.67097232010 -0.000202447496 -1172.67098629806 -0.000013977965 -1172.67098433402 0.000001964046 -1172.67098656875 -0.000002234732 -1172.67098664445 -0.000000075696 -1172.67098664628 -0.000000001837 -1172.67098664640 -0.000000000113 -1172.67098664650 -0.000000000108 -1172.67098664652 -0.000000000020 -1172.67098665 19 1.167833297215e+03 -7.861319051411e+03 2.955960355978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345350 IEndB= 345350 NGot= 939524096 MDV= 939303299 LenX= 939303299 LenY= 939195274 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. 1.08580271e+00 3.84315010e-01 -7.96446864e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 8 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 1 1 -0.003466195 -0.014342064 -0.000549553 -0.020934956 0.007823806 0.008341142 -0.015333970 0.059091170 0.029079510 -0.003084382 0.013203887 -0.010454088 0.004214604 -0.000777881 0.012365561 -0.005504292 0.000204714 0.001825540 0.001468491 0.003697118 0.002689680 -0.006306127 -0.009124791 -0.003161394 0.008512389 -0.003146023 -0.007908405 0.011394751 0.002063977 0.005995144 0.009062034 -0.005450614 0.008201188 -0.000504902 -0.006212126 0.005696670 0.000037462 0.003648295 -0.003576355 -0.002192251 0.009088943 0.009785460 0.007585315 -0.048865039 -0.026276521 0.004359471 0.002826763 -0.000433765 0.003872899 -0.000171215 0.001393060 0.008188497 0.000223208 -0.006227058 -0.009784883 0.000237516 0.005134074 -0.011016166 0.005337633 0.002198479 0.012169841 -0.001473159 0.002223689 0.006969933 -0.004419247 -0.001477982 -0.007613397 0.000360637 -0.003585619 -0.006051403 -0.004174922 0.003302404 0.007000445 -0.000319386 -0.005439305 0.000578208 -0.011019933 0.003340894 -0.000569929 0.000970203 -0.011476824 -0.000644776 -0.000685792 0.000064387 0.003489929 0.002535301 -0.000754672 0.009541669 -0.002051178 -0.000368844 0.001904713 0.002551662 -0.001670283 -0.002850745 -0.000063806 0.002631975 -0.001119263 0.000063897 -0.001732002 -0.000890323 -0.001745278 0.000153397 0.001692600 -0.000436026 -0.000273932 -0.000059876 0.000165879 -0.001788760 0.003800879 -0.004174311 -0.001757950 0.001616083 -0.001406404 -0.000363234 -0.004363778 0.002394396 0.000161332 -0.000695608 -0.001862562 -0.003567641 0.001847716 0.011341643 -0.000712705 -0.000271102 0.000544616 0.001025569 0.000979485 -0.002797468 -0.005610529 -0.006611770 0.001981385 0.001790675 0.004472168 0.004877341 0.001089235 0.004194406 -0.001783265 -0.000244311 -0.000872752 -0.001900662 0.000238944 0.000594034 0.000213264 0.001044167 0.001959166 0.000551657 -0.000354929 -0.010852538 0.001632787 -0.002655624 0.004237280 -0.002648783 -0.000910756 -0.004255639 0.000343171 -0.001962748 -0.003875407 -0.002139308 0.002145739 0.004136265 -0.000084112 -0.003082087 0.000279015 -0.005128765 0.001503182 -0.000433318 0.000429252 -0.005043225 0.059091170 0.008408420 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1172.69893518346 -1172.69894842663 -0.000013243162 -1172.69894839575 0.000000030880 -1172.69894847870 -0.000000082953 -1172.69894849152 -0.000000012818 -1172.69894849643 -0.000000004915 -1172.69894849651 -0.000000000079 -1172.69894849655 -0.000000000038 -1172.69894850 8 1.166687770063e+03 -7.611902225695e+03 2.831964441570e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345350 IEndB= 345350 NGot= 939524096 MDV= 939303299 LenX= 939303299 LenY= 939195274 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820929 -18.777598 -18.759064 -13.991210 -10.040725 -9.986963 -9.956506 -9.928797 -9.927378 -9.920679 -9.919189 -9.913954 -9.907730 -9.906881 -9.905577 -9.905561 -9.901369 -9.900919 -9.900789 -9.900231 -9.899001 -9.896428 -9.893060 -9.892936 -9.891591 -9.891431 -9.885010 -1.025834 -0.953140 -0.927874 -0.841307 -0.780906 -0.770118 -0.751377 -0.720398 -0.697384 -0.673923 -0.673221 -0.667651 -0.666950 -0.640926 -0.634821 -0.616243 -0.585639 -0.551943 -0.547819 -0.544664 -0.534867 -0.527220 -0.507484 -0.504151 -0.492295 -0.483581 -0.470165 -0.457743 -0.451066 -0.436190 -0.431846 -0.426526 -0.415953 -0.412041 -0.399706 -0.398678 -0.394231 -0.393064 -0.388291 -0.377135 -0.374691 -0.373167 -0.370448 -0.366574 -0.365157 -0.353102 -0.346698 -0.343210 -0.331198 -0.323870 -0.320264 -0.317315 -0.310916 -0.308088 -0.302840 -0.300591 -0.298919 -0.294858 -0.292842 -0.290654 -0.288573 -0.285112 -0.280106 -0.273920 -0.269025 -0.255857 -0.233720 -0.226050 -0.221597 -0.217408 -0.211780 -0.163533 -0.063554 -0.043181 -0.036372 -0.032464 -0.028034 0.033664 0.058589 0.068991 0.077438 0.082111 0.087800 0.092449 0.095828 0.101656 0.104209 0.105113 0.105990 0.111167 0.114472 0.116805 0.124359 0.128295 0.135543 0.136953 0.137997 0.142868 0.144257 0.147529 0.153075 0.155120 0.163554 0.163985 0.168753 0.170457 0.172248 0.173571 0.174639 0.181006 0.182038 0.188004 0.193637 0.196305 0.202017 0.206091 0.208055 0.215373 0.222736 0.226126 0.232375 0.241513 0.244157 0.246251 0.248359 0.257689 0.259656 0.262497 0.269308 0.271265 0.272594 0.278346 0.279386 0.280636 0.284247 0.285169 0.289555 0.295840 0.297163 0.303833 0.309751 0.316403 0.323498 0.329208 0.335360 0.341494 0.345468 0.349784 0.354274 0.356159 0.356933 0.362384 0.367025 0.371679 0.375686 0.380230 0.380745 0.382948 0.388008 0.393642 0.395205 0.398811 0.405985 0.408300 0.412163 0.413345 0.421734 0.423262 0.428211 0.433117 0.441614 0.443541 0.446445 0.449028 0.458582 0.466619 0.471732 0.475911 0.482054 0.484888 0.496233 0.504888 0.508875 0.516769 0.517962 0.523237 0.539960 0.546136 0.553630 0.567677 0.574995 0.593900 0.598230 0.605760 0.618791 0.633836 0.634739 0.637653 0.640526 0.655470 0.671238 0.673232 0.678923 0.683445 0.709682 0.724195 0.734398 0.749012 0.763343 0.794266 0.797923 0.817136 0.838752 0.840410 0.861608 0.871396 0.883976 0.894849 0.909994 0.910808 0.913899 0.923005 0.925022 0.937389 0.941195 0.950767 0.955208 0.961395 0.968601 0.981034 0.983195 1.000095 1.011286 1.017606 1.019615 1.024592 1.053195 1.060832 1.064744 1.071519 1.086891 1.102365 1.104392 1.110084 1.116354 1.120495 1.133567 1.141481 1.154957 1.171538 1.178115 1.187561 1.196775 1.206917 1.208001 1.214654 1.220641 1.269990 1.282487 1.295912 1.318080 1.324854 1.347893 1.368580 1.396292 1.417389 1.462406 1.503411 1.528568 1.538497 1.571934 1.685298 1.784926 1.827023 22.285077 22.382771 22.464055 22.470259 22.515062 22.541420 22.558190 22.562895 22.569883 22.579742 22.606700 22.613271 22.631788 22.647280 22.655028 22.662220 22.671559 22.687669 22.697471 22.701849 22.709248 22.785325 22.790858 31.558292 41.507598 41.540710 41.586923 29.115111 29.117032 29.117010 22.049174 15.955326 15.958228 15.957845 15.957450 15.959724 15.959116 15.954188 15.954387 15.955614 15.956054 15.954528 15.955358 15.955938 15.955829 15.954397 15.955879 15.954210 15.954452 15.958904 15.958240 15.957075 15.956964 15.957309 2.473963 2.640566 2.680478 1.701253 1.531520 1.498244 1.353001 1.621125 1.562832 1.607423 1.615426 1.514682 1.623383 1.455163 1.577423 1.634787 1.575129 1.445500 1.458907 1.461668 1.504676 1.566980 1.311905 1.584214 1.335483 1.493062 1.061002 1.281849 1.171331 1.015690 1.465311 1.575272 1.388280 1.612234 1.563908 1.343581 1.260591 1.309364 1.223510 1.182219 1.416726 1.215073 1.204210 1.140777 1.104980 1.449632 1.490799 1.302820 1.268787 1.042455 1.386605 1.120832 1.460822 1.547251 1.429485 1.413376 1.337887 1.353318 1.364570 1.395618 1.204528 1.461909 1.993380 1.213726 2.139033 2.118225 2.006638 1.178962 1.289351 1.273804 1.576736 1.763294 2.189999 1.417562 1.476212 1.541604 1.476689 2.257912 1.694933 1.104816 1.354747 1.105169 1.309738 1.576788 1.151803 1.400544 1.449838 1.211418 1.139745 1.406850 1.306626 1.224630 1.183693 1.190326 1.288319 1.231425 1.404192 1.323936 1.214508 1.468013 1.179719 1.531722 1.411154 1.248769 1.345126 1.263078 1.489185 1.353864 1.355622 1.407003 1.238990 1.359072 1.576988 1.546313 1.596622 1.538660 1.657688 1.251648 1.253481 0.987310 1.529978 1.408462 1.473039 1.399887 1.378285 1.364682 1.443045 1.364988 1.394870 1.503984 1.511456 1.627901 1.464946 1.362723 1.431209 1.789002 1.547328 1.329977 1.506444 1.517798 1.794289 1.698742 1.581693 1.649740 1.567422 1.557077 1.721414 1.456188 1.724134 1.786703 1.693776 1.869250 1.698530 1.897151 1.518669 1.758343 1.568671 1.587504 1.816094 1.850562 1.518770 1.617674 1.941997 1.826767 1.996710 1.868738 2.052978 1.797188 2.156037 2.482788 1.920501 2.278798 2.231296 2.240780 2.140521 2.237206 2.331863 2.025802 2.179588 2.332162 2.123041 2.055895 1.937243 2.000375 2.148500 2.010875 2.061633 1.957397 1.923350 1.991741 2.056164 2.333501 2.207355 2.079074 3.137243 3.159354 2.007116 1.947263 2.496425 2.148518 1.809575 2.009759 1.952686 1.923103 2.485945 2.580234 2.598438 2.491927 2.385116 2.426077 2.546383 2.749759 2.770156 2.563176 2.683714 2.627958 2.774789 2.999917 2.953950 2.757239 2.924988 2.922799 2.910623 2.975777 2.959441 2.885184 2.964888 2.883600 2.957942 2.856955 2.949543 2.950011 2.976094 2.948886 2.903104 2.911099 2.865966 2.834172 2.832365 2.882691 2.706017 2.645466 2.686046 2.758669 2.746345 2.724985 2.629855 2.710873 2.711035 2.701611 2.642602 2.767942 2.745929 2.650101 2.852762 2.646121 2.698709 2.798909 2.950877 2.872892 2.918838 2.879709 3.142263 2.886565 2.869251 3.024692 3.174475 2.934868 3.016748 3.026100 3.809439 5.087703 5.214614 5.233170 57.408759 57.405852 57.403962 57.406096 57.408049 57.411404 57.406359 57.406645 57.407402 57.405981 57.399820 57.407086 57.393755 57.387996 57.395878 57.375721 57.398203 57.395425 57.397386 57.377699 57.394833 57.383295 57.383587 80.070370 105.848421 105.840757 105.842573 1.166687770063D+03 PT23204.300S 2017-11-21T00:35:19.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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|55 H 1S|2S|56 H 1S|2S 1.13232 0.85931 0.94438 0.89162 0.99322 1.22578 1.23123 0.13533 0.40798 0.45206 1.13226 0.85948 0.93504 0.93202 1.11913 1.05370 1.29438 0.39105 0.28513 0.49087 1.13244 0.85922 0.97154 0.83815 1.29599 1.07426 1.04390 0.42670 0.22862 0.33419 1.15949 0.83074 0.83649 0.77823 0.92374 1.01498 1.04481 0.07873 0.20803 0.23840 1.17443 0.81403 0.73424 0.55271 0.88531 0.86852 0.81457 0.08068 0.05131 0.06512 1.17427 0.81399 0.72313 0.64924 0.91390 0.84913 0.90492 0.16863 0.08372 0.13729 1.17428 0.81416 0.72443 0.63176 0.87607 0.88336 0.90871 0.14157 0.14291 0.18946 1.17428 0.81421 0.72300 0.61818 0.86768 0.90613 0.89212 0.12356 0.17614 0.17082 1.17428 0.81422 0.72378 0.61450 0.88493 0.86877 0.90996 0.13003 0.12551 0.20376 1.17432 0.81415 0.73393 0.64200 0.82885 0.91286 0.89779 0.08319 0.15142 0.12814 1.17435 0.81423 0.73323 0.62583 0.88580 0.82375 0.91355 0.17875 0.09558 0.15895 1.17447 0.81399 0.75628 0.62238 0.76741 0.88775 0.92164 0.08663 0.15404 0.11660 1.17421 0.81437 0.72733 0.66933 0.92291 0.90012 0.90524 0.21669 0.18209 0.18382 1.17435 0.81367 0.73277 0.66868 0.76852 0.90056 0.89097 0.03524 0.08143 0.02055 1.17454 0.81377 0.80169 0.25003 0.85233 0.85953 0.76487 0.08047 0.09152 0.15263 1.17434 0.81383 0.75371 0.39275 0.92283 0.87182 0.81478 -0.11277 -0.15033 0.13783 1.17436 0.81377 0.75373 0.40498 0.93656 0.78308 0.88529 -0.15499 0.20940 -0.16480 1.17434 0.81392 0.75292 0.54726 0.91843 0.91908 0.79736 0.18007 0.00522 0.22218 1.17436 0.81401 0.75176 0.54522 0.93909 0.75466 0.93479 0.18329 0.23058 0.06032 1.17436 0.81401 0.75259 0.54580 0.92392 0.92040 0.78257 0.22606 0.04049 0.19957 1.17433 0.81382 0.75309 0.53003 0.94284 0.76592 0.92825 0.15798 0.23985 0.00379 1.17437 0.81408 0.75355 0.51704 0.91501 0.91668 0.79402 0.12040 0.06296 0.19993 1.17438 0.81410 0.75527 0.51907 0.93979 0.75630 0.92567 0.10374 0.24327 -0.00397 1.17438 0.81411 0.75441 0.51350 0.91324 0.91426 0.79596 0.09589 0.02008 0.22969 1.17437 0.81405 0.75404 0.51731 0.93475 0.75921 0.93107 0.07882 0.24516 0.04698 1.17439 0.81413 0.75540 0.52699 0.89957 0.92944 0.79184 -0.00097 0.15341 0.20362 1.17439 0.81413 0.75549 0.52849 0.91825 0.75904 0.94347 -0.02493 0.23938 0.14322 0.51591 0.28001 0.51487 0.27257 0.52362 0.26743 0.51889 0.26290 0.51287 0.26931 0.51764 0.26126 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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 55 H 1S 2S 56 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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|55 H 1S|2S|56 H 1S|2S 1.13239 0.85926 0.94951 0.90357 0.99065 1.20026 1.22888 0.16855 0.37096 0.44084 1.13234 0.85941 0.94120 0.93560 1.17345 1.04088 1.22791 0.43897 0.26593 0.45426 1.13253 0.85916 0.97331 0.86332 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0.28940 0.51678 0.26756 0.51667 0.26444 0.51200 0.27505 0.51594 0.26861 0.51538 0.27497 0.51576 0.27503 0.51628 0.26790 0.51480 0.23966 0.51509 0.27387 0.51881 0.24803 0.51632 0.25997 0.51600 0.23354 0.50968 0.25027 0.51224 0.26563 0.51100 0.27085 0.50870 0.27304 0.47037 0.16155 0.51654 0.23012 0.51038 0.20531 0.51190 0.21939 0.51441 0.22163 0.51637 0.26033 0.51594 0.25691 0.51627 0.25953 0.51643 0.25867 0.51617 0.25742 0.51596 0.25590 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O 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 H H -0.244855 -0.469943 -0.254370 -0.117755 -0.013719 -0.441753 -0.486158 -0.443260 -0.428191 -0.360271 -0.401780 -0.321308 -0.679263 -0.111582 0.187055 0.426542 0.347862 -0.376329 -0.375284 -0.373518 -0.390176 -0.240443 -0.226616 -0.228423 -0.239675 -0.240170 -0.242189 0.194290 0.198657 0.215654 0.218888 0.212945 0.215446 0.209647 0.209212 0.215813 0.245543 0.211041 0.233156 0.223712 0.250465 0.240053 0.222136 0.218154 0.218260 0.368079 0.253345 0.284308 0.268707 0.263959 0.223305 0.227153 0.224208 0.224896 0.226410 0.228132 0.00000 1.26738344e+00 -2.59624420e-02 -9.12598636e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2214 -0.0660 -2.3196 3.9701 -157.1303 -156.6068 -154.1489 1.2915 2.0543 -2.6081 -1.1683 -0.6448 1.8131 1.2915 2.0543 -2.6081 1.0731 28.7292 -21.9200 -8.8864 52.8647 -45.6433 -34.7001 2.1035 12.1420 6.5062 -11455.2941 -3351.2118 -2862.8182 -1422.0138 1029.9050 -1135.1323 587.2652 849.0586 565.2845 -2537.6413 -2389.8027 -1087.7760 181.4327 223.4066 -383.4093 0 -1172.6989485 7.261E-9 1.045E-5 -0.8686212,-0.4793984,1.3480196,0.9601836,1.5272937,-1.9390686 C01 [X(C23H29N1O3)] 1.2673834 -0.0259624 -0.9125986 @ 0.000009563 0.000003425 0.000009692 0.000021978 -0.000008406 -0.000007185 0.000000206 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-0.000003763 0.000008703 -0.000003002 -0.000007324 0.000003066 -0.000007705 0.000005012 0.000003684 -0.000004076 0.000004507 -0.000007019 0.000003249 0.000004527 -0.000000121 0.000005376 0.000003569 -0.000002049 0.000000656 0.000002265 0.000001608 0.000003100 -0.000008506 0.000001761 -0.000005023 -0.000000770 0.000003436 0.000006354 -0.000006363 0.000001780 -0.000002706 -0.000000217 0.000006502 0.000002666 0.000004889 -0.000006588 0.000001525 -0.000001830 0.000004794 0.000001365 0.000000067 -0.000003046 -0.000003203 -0.000000736 -0.000000592 -0.000001964 -0.000002727 0.000002341 -0.000007452 -0.000002440 -0.000004249 0.000000037 0.000004661 0.000002976 -0.000002454 -0.000002368 -0.000000090 -0.000004571 0.000001216 0.000002579 0.000005303 -0.000009633 -0.000006975 0.000004338 0.000001217 -0.000001344 0.000002447 -0.000001151 -0.000003350 -0.000002161 -0.000000256 0.000002728 0.000002643 -0.000000276 -0.000002653 -0.000001725 0.000003507 0.000001325 0.000003601 -0.000000284 -0.000004510 -0.000000779 338.25099999999975 AuxInfo=1/0/N:13,11,26,27,22,24,23,25,8,9,18,20,19,21,6,7,10,12,16,17,5,15,14,4,3,2,1/E:(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,19.3,20.3,22.3,25.1/rA:56OOO1NCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7s8;s4;s4;s1s10;s11;s2;s1s3s14;s14;s14;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s2;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000210631 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C23H29NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.25099999999975 0 1 AuxInfo=1/0/N:13,11,26,27,22,24,23,25,8,9,18,20,19,21,6,7,10,12,16,17,5,15,14,4,3,2,1/E:(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,19.3,20.3,22.3,25.1/rA:56OOO1NCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7s8;s4;s4;s1s10;s11;s2;s1s3s14;s14;s14;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s2;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21282.inp" -scrdir="/scratch/" chk=000210631-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 000210631 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 16 16 16 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 1 1 15.9949146 15.9949146 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 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 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000271 0.000066 0.079577 0.023155 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.822998e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2440.5510851773 328 764 328 99 99 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 56 56 56 1.00e+00 60 F C23H29NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.25099999999975 AuxInfo=1/0/N:13,11,26,27,22,24,23,25,8,9,18,20,19,21,6,7,10,12,16,17,5,15,14,4,3,2,1/E:(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,19.3,20.3,22.3,25.1/rA:56OOO1NCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7s8;s4;s4;s1s10;s11;s2;s1s3s14;s14;s14;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s2;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2619995 0.0941430 0.0856984 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= 24310 NPrTT= 122919 LenC2= 19897 LenP2D= 59690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 9.00D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 312 312 312 312 312 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1172.18401282200 -1172.18566329703 -0.001650475030 -1172.49614536870 -0.310482071665 -1171.38115836095 1.114987007744 -1172.59302149594 -1.211863134985 -1172.69454075646 -0.101519260526 -1172.69834985397 -0.003809097504 -1172.69856863611 -0.000218782145 -1172.69863293091 -0.000064294795 -1172.69882538034 -0.000192449429 -1172.69883024492 -0.000004864586 -1172.69882626386 0.000003981058 -1172.69883385289 -0.000007589029 -1172.69883425154 -0.000000398645 -1172.69883425762 -0.000000006078 -1172.69883425794 -0.000000000326 -1172.69883425810 -0.000000000164 -1172.69883425819 -0.000000000088 -1172.69883426 18 1.166688409299e+03 -7.611903348158e+03 2.831965019424e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345898 IEndB= 345898 NGot= 939524096 MDV= 939302751 LenX= 939302751 LenY= 939194726 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523204 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= 680000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 3.86D+02 6.59D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 1.27D+02 2.76D+00. 168 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 4.39D-01 7.56D-02. 168 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 1.77D-04 7.63D-04. 98 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 4.31D-08 1.73D-05. 5 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 3.70D-12 1.13D-07. 3 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 1.99D-15 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 778 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.241 -6.302 261.255 -11.031 6.239 242.096 404.379 -9.013 443.863 -37.924 17.814 483.963 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9342.200S 2017-11-21T01:33:32.000+01:00 -18.82092 -18.77761 -18.75905 -13.99123 -10.04072 -9.98694 -9.95650 -9.92879 -9.92738 -9.92069 -9.91917 -9.91393 -9.90772 -9.90688 -9.90558 -9.90556 -9.90136 -9.90091 -9.90078 -9.90022 -9.89898 -9.89641 -9.89306 -9.89293 -9.89158 -9.89143 -9.88501 -1.02583 -0.95314 -0.92787 -0.84131 -0.78090 -0.77011 -0.75137 -0.72039 -0.69738 -0.67392 -0.67321 -0.66765 -0.66694 -0.64093 -0.63482 -0.61624 -0.58564 -0.55194 -0.54781 -0.54466 -0.53486 -0.52722 -0.50748 -0.50415 -0.49229 -0.48358 -0.47017 -0.45774 -0.45107 -0.43618 -0.43184 -0.42652 -0.41595 -0.41204 -0.39970 -0.39867 -0.39423 -0.39306 -0.38829 -0.37713 -0.37469 -0.37316 -0.37044 -0.36657 -0.36516 -0.35310 -0.34670 -0.34321 -0.33120 -0.32386 -0.32026 -0.31730 -0.31091 -0.30809 -0.30284 -0.30059 -0.29892 -0.29486 -0.29284 -0.29065 -0.28857 -0.28511 -0.28010 -0.27392 -0.26902 -0.25586 -0.23371 -0.22605 -0.22159 -0.21740 -0.21178 -0.16355 -0.06355 -0.04317 -0.03636 -0.03246 -0.02803 0.03367 0.05859 0.06899 0.07744 0.08211 0.08781 0.09245 0.09583 0.10166 0.10422 0.10511 0.10598 0.11117 0.11448 0.11681 0.12437 0.12829 0.13555 0.13696 0.13800 0.14287 0.14426 0.14753 0.15307 0.15514 0.16357 0.16399 0.16875 0.17046 0.17225 0.17358 0.17464 0.18101 0.18204 0.18801 0.19364 0.19633 0.20203 0.20610 0.20807 0.21540 0.22276 0.22617 0.23239 0.24151 0.24416 0.24628 0.24840 0.25771 0.25967 0.26249 0.26932 0.27126 0.27261 0.27837 0.27939 0.28065 0.28426 0.28520 0.28954 0.29580 0.29719 0.30384 0.30975 0.31643 0.32353 0.32923 0.33538 0.34148 0.34549 0.34982 0.35429 0.35617 0.35695 0.36240 0.36704 0.37169 0.37569 0.38024 0.38075 0.38298 0.38802 0.39366 0.39526 0.39886 0.40605 0.40832 0.41218 0.41337 0.42174 0.42330 0.42821 0.43311 0.44162 0.44350 0.44646 0.44902 0.45857 0.46664 0.47173 0.47592 0.48207 0.48488 0.49624 0.50492 0.50887 0.51675 0.51797 0.52323 0.53998 0.54615 0.55364 0.56770 0.57502 0.59394 0.59825 0.60576 0.61880 0.63384 0.63476 0.63767 0.64054 0.65546 0.67126 0.67332 0.67899 0.68345 0.70969 0.72420 0.73439 0.74903 0.76337 0.79429 0.79792 0.81713 0.83874 0.84040 0.86162 0.87140 0.88398 0.89485 0.91000 0.91081 0.91390 0.92299 0.92504 0.93739 0.94120 0.95078 0.95522 0.96140 0.96860 0.98104 0.98319 1.00010 1.01132 1.01764 1.01962 1.02459 1.05321 1.06086 1.06480 1.07157 1.08689 1.10236 1.10440 1.11008 1.11637 1.12050 1.13357 1.14147 1.15498 1.17154 1.17812 1.18756 1.19678 1.20693 1.20801 1.21466 1.22065 1.27000 1.28248 1.29592 1.31810 1.32487 1.34789 1.36857 1.39632 1.41742 1.46242 1.50344 1.52856 1.53851 1.57193 1.68530 1.78494 1.82705 22.28509 22.38278 22.46406 22.47026 22.51507 22.54142 22.55819 22.56290 22.56989 22.57975 22.60671 22.61328 22.63179 22.64728 22.65504 22.66222 22.67157 22.68768 22.69748 22.70186 22.70926 22.78533 22.79087 31.55827 41.50760 41.54071 41.58693 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O 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 H H -0.244897 -0.470117 -0.254332 -0.117719 -0.013585 -0.441577 -0.486088 -0.443367 -0.428233 -0.360098 -0.402097 -0.321292 -0.679224 -0.110753 0.186758 0.426499 0.348118 -0.376191 -0.375421 -0.373664 -0.390303 -0.240505 -0.226679 -0.228535 -0.239670 -0.240142 -0.242217 0.194224 0.198636 0.215598 0.218872 0.212892 0.215456 0.209652 0.209207 0.215823 0.245516 0.211000 0.233202 0.223822 0.250478 0.240022 0.222111 0.218155 0.218269 0.368084 0.253257 0.284281 0.268691 0.263978 0.223321 0.227146 0.224226 0.224904 0.226376 0.228134 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N C C C C C C C C C C C C C C C C C C C C C C C -0.244897 -0.102034 -0.254332 -0.117719 0.180639 -0.027343 -0.054324 -0.018259 -0.003203 0.096418 0.054927 0.169208 -0.020688 -0.110753 0.186758 0.426499 0.348118 -0.122934 -0.091140 -0.104973 -0.126326 -0.017184 0.000467 -0.004309 -0.014767 -0.013767 -0.014083 0.00000 -1.36829592e+00 1.24070264e-01 7.42889417e-01 2.70241251e+02 -6.30153315e+00 2.61255168e+02 -1.10313823e+01 6.23923617e+00 2.42096203e+02 -18.7526 -15.2351 -7.7810 -0.0011 -0.0004 0.0004 1.9061 4.2923 11.8672 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.5890 -12.8857 8.5304 16.9995 32.5886 38.8394 42.2365 60.1269 69.0710 77.1970 82.3268 96.9589 115.1035 147.1254 166.3528 184.5323 202.7489 222.7171 241.7548 243.5176 255.4017 275.6568 297.6926 314.0264 327.2824 357.0662 367.2441 382.0881 390.0599 402.1368 407.0201 450.4621 465.8095 484.9364 512.9128 518.9433 548.8385 579.1966 595.6521 615.7725 616.2938 617.0760 663.3905 695.1786 702.4304 710.4827 725.6097 752.4521 764.7239 767.6971 781.9695 793.4581 809.9311 820.2067 853.0789 854.7169 864.2839 875.4418 895.7327 901.5929 915.2617 940.3306 941.0148 948.4264 951.0969 969.8211 980.4272 980.4979 987.6003 990.4620 990.8781 995.5888 1000.2936 1008.5414 1028.1847 1030.6699 1038.6404 1053.6245 1067.7620 1075.6229 1081.6768 1087.0732 1094.4114 1102.4148 1143.7028 1161.7746 1169.2535 1170.2819 1170.8735 1176.1782 1180.9652 1183.6382 1191.4874 1195.4585 1200.1740 1206.7977 1229.9729 1250.7408 1272.0370 1278.4332 1285.9479 1294.5614 1299.0865 1311.1407 1312.8411 1317.3466 1321.0513 1335.2942 1343.9963 1346.2514 1348.1613 1373.4177 1378.8011 1381.8215 1384.5075 1431.8572 1435.2679 1445.2189 1462.2684 1463.9630 1470.5225 1472.3138 1474.3055 1476.3357 1478.4256 1480.6436 1487.3614 1492.2498 1589.1958 1593.1182 1593.4105 1606.9575 1612.7524 2830.1289 2967.9158 2977.3697 2984.2196 2990.2575 2995.3299 2996.9390 3012.5853 3029.9508 3043.1267 3046.5573 3050.1429 3056.3386 3062.0553 3073.7419 3079.7842 3080.9755 3122.8774 3123.2210 3134.1573 3135.0707 3141.2281 3149.7947 3151.7258 3160.5972 3163.7111 3172.7378 3173.4548 3441.3981 3.6639 3.0153 4.0059 4.9294 2.5073 4.0860 3.9042 4.1052 3.5653 6.0272 3.4345 2.8224 3.0389 4.0222 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