Gaussian 09 GINC-KIMIK2068 CBGUSER 000199382 EM64L-G09RevD.01 2-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 342.28429999999975 0 1 AuxInfo=1/0/N:7,12,11,28,24,25,26,27,18,20,19,21,22,23,13,15,14,16,10,5,3,6,17,8,9,4,2,1/E:(5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.3,24.3,25.3/rA:59ONCCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s2;s3;s4;s4;s6;s2;s6;s8;s9;s8;s9;s10;s13;s14;s15;s16;s17;s17;s18s20;s19s21;s22;s23;s26s27;s3;s5;s5;s6;s7;s7;s7;s10;s10;s11;s11;s11;s12;s12;s12;s1;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25234.inp" -scrdir="/scratch/" chk=000199382.chk nprocshared=4 mem=3GB #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 000199382 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 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 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R59 R60 R61 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 27 27 28 4 44 5 6 11 4 5 7 29 8 9 30 31 10 12 32 33 34 35 13 15 14 16 17 36 37 38 39 40 41 42 43 18 45 19 46 20 47 21 48 22 23 24 49 25 50 24 51 25 52 26 53 27 54 55 56 28 57 28 58 59 1.4455 0.9812 1.4961 1.5008 1.4931 1.5618 1.5496 1.5288 1.1183 1.5273 1.5305 1.1108 1.1139 1.55 1.5357 1.1241 1.0949 1.097 1.0988 1.4014 1.4025 1.4019 1.403 1.5016 1.1085 1.1123 1.1015 1.1015 1.1003 1.0941 1.0945 1.097 1.3981 1.0892 1.3978 1.0908 1.3969 1.0917 1.3969 1.0906 1.4036 1.4046 1.3981 1.0886 1.398 1.0889 1.3986 1.0886 1.3984 1.0889 1.3975 1.0878 1.3966 1.0882 1.088 1.0882 1.3982 1.0885 1.3989 1.0886 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 4 5 5 6 4 4 4 5 5 7 1 1 1 3 3 8 2 2 2 3 3 30 2 2 2 10 10 12 3 3 3 33 33 34 4 4 13 4 4 14 6 6 6 17 17 36 2 2 2 38 38 39 6 6 6 41 41 42 8 8 18 9 9 19 8 8 20 9 9 21 10 10 22 13 13 24 14 14 25 15 15 24 16 16 25 17 17 26 17 17 27 18 18 20 19 19 21 22 22 28 23 23 28 26 26 27 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 44 6 11 11 5 7 29 7 29 29 3 8 9 8 9 9 3 30 31 30 31 31 10 12 32 12 32 32 33 34 35 34 35 35 13 15 15 14 16 16 17 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 18 45 45 19 46 46 20 47 47 21 48 48 22 23 23 24 49 49 25 50 50 24 51 51 25 52 52 26 53 53 27 54 54 20 55 55 21 56 56 28 57 57 28 58 58 27 59 59 111.0081 113.7169 111.1048 111.3006 109.1716 111.151 107.728 110.7345 109.5198 108.4728 103.1892 109.5287 108.8719 111.7611 113.7862 109.4593 109.3816 112.7446 110.4067 110.3363 108.2763 105.5574 107.854 114.8338 106.3571 111.213 107.9282 108.3499 111.9762 111.2092 110.1603 107.8053 107.7606 107.7627 120.8113 119.7301 119.4496 121.3457 119.5505 119.0906 111.5064 110.1212 108.8595 111.2267 110.2255 104.662 108.8582 109.2927 114.7247 106.9956 108.3079 108.3865 111.5766 112.3228 110.6422 107.5286 107.4971 107.0284 120.1488 120.3773 119.4733 120.3757 120.1142 119.5094 120.2934 119.5498 120.149 120.5335 119.7996 119.6667 120.4876 120.1098 119.4025 120.237 119.7781 119.9849 120.2333 119.8053 119.9614 120.1103 119.8726 120.0165 120.0831 119.8887 120.0281 120.1726 119.9611 119.8664 120.1863 119.8515 119.9621 119.7561 120.1267 120.117 119.6828 120.1797 120.1374 120.2669 119.8049 119.9282 120.2533 119.8379 119.9088 119.7185 120.1561 120.1253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D156 44 44 44 6 6 6 11 11 11 5 5 5 11 11 11 5 5 5 6 6 6 5 5 5 7 7 7 29 29 29 4 4 4 7 7 7 29 29 29 4 4 4 5 5 5 29 29 29 1 1 3 3 9 9 1 1 3 3 8 8 2 2 2 12 12 12 32 32 32 2 2 2 10 10 10 32 32 32 4 4 15 15 4 4 13 13 4 4 16 16 4 4 14 14 6 6 36 36 37 37 8 8 45 45 9 9 46 46 8 8 47 47 9 9 48 48 10 10 23 23 10 10 22 22 13 13 49 49 14 14 50 50 15 15 51 51 16 16 52 52 17 17 53 53 17 17 54 54 22 22 57 57 23 23 58 58 1 1 1 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 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 26 26 26 26 27 27 27 27 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 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 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 3 8 9 3 30 31 3 30 31 10 12 32 10 12 32 38 39 40 38 39 40 1 8 9 1 8 9 1 8 9 2 30 31 2 30 31 2 30 31 33 34 35 33 34 35 33 34 35 13 15 13 15 13 15 14 16 14 16 14 16 17 36 37 17 36 37 17 36 37 41 42 43 41 42 43 41 42 43 18 45 18 45 20 47 20 47 19 46 19 46 21 48 21 48 22 23 22 23 22 23 24 49 24 49 25 50 25 50 24 51 24 51 25 52 25 52 26 53 26 53 27 54 27 54 20 55 20 55 21 56 21 56 18 55 18 55 19 56 19 56 28 57 28 57 28 58 28 58 27 59 27 59 26 59 26 59 -177.6223 63.2248 -56.4312 147.4592 -89.3827 28.4089 -86.0381 37.12 154.9116 -70.1545 54.4523 174.2776 163.4456 -71.9476 47.8777 59.8251 176.3649 -61.6898 -172.3511 -55.8113 66.134 54.1392 171.7348 -63.6583 -68.3007 49.2948 173.9017 172.9904 -69.4141 55.1928 167.6198 43.0451 -72.019 -69.6906 165.7346 50.6705 49.8907 -74.6841 170.2518 -66.0411 54.6426 174.0536 172.4275 -66.8888 52.5222 52.2192 172.903 -67.6861 -165.2187 15.8745 81.0622 -97.8446 -45.9239 135.1694 -145.8017 35.5353 -31.334 150.0029 94.4992 -84.1639 -163.3807 72.6456 -41.5598 69.869 -54.1047 -168.3101 -48.8498 -172.8235 72.9712 57.6074 -63.2223 177.2421 -179.5722 59.5982 -59.9375 -61.1068 178.0635 58.5279 -179.5784 0.7314 -0.6686 179.6413 179.7308 0.7442 0.809 -178.1776 -178.9642 1.3337 -0.2951 -179.9972 179.0548 -1.1075 0.3614 -179.8009 -101.7942 78.3053 21.553 -158.3475 137.1785 -42.722 0.1101 -179.8493 179.8031 -0.1564 0.0861 -179.9167 179.7901 -0.2128 -0.3899 179.8913 178.5906 -1.1282 -0.2181 179.8919 179.944 0.054 -179.829 0.147 0.0722 -179.9518 179.8779 -0.0063 -0.0236 -179.9079 0.3139 -179.858 -179.7268 0.1014 0.0612 -179.9879 -179.936 0.0149 -0.1742 179.9977 179.5442 -0.284 0.0044 -179.9465 179.8943 -0.0566 -0.081 179.8865 179.9429 -0.0895 -0.0164 -179.9384 179.8677 -0.0543 0.0406 179.9646 -179.9269 -0.0029 0.0081 -179.916 179.93 0.0059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 333 354 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 59 59 59 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= 26565 NPrTT= 134067 LenC2= 21817 LenP2D= 65861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 7.53D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00192 0.00258 0.00284 0.00323 0.00393 0.00436 0.00584 0.00666 0.00762 0.00801 0.00858 0.01474 0.01486 0.01515 0.01620 0.01909 0.02022 0.02052 0.02076 0.02082 0.02087 0.02094 0.02103 0.02106 0.02107 0.02110 0.02111 0.02113 0.02114 0.02115 0.02117 0.02117 0.02118 0.02120 0.02121 0.02126 0.02141 0.02173 0.02290 0.03406 0.04031 0.04064 0.04552 0.04684 0.04972 0.05105 0.05243 0.05398 0.05446 0.05491 0.05540 0.05814 0.05990 0.06477 0.06789 0.07179 0.07678 0.08512 0.09310 0.09396 0.12635 0.12891 0.14039 0.14829 0.15373 0.15766 0.15805 0.15913 0.15954 0.15990 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16006 0.16017 0.16024 0.16029 0.16040 0.16093 0.16115 0.16266 0.16762 0.17647 0.17910 0.18369 0.18948 0.19699 0.20806 0.21292 0.21925 0.21966 0.21985 0.21993 0.22005 0.22035 0.22107 0.22275 0.23190 0.23492 0.23861 0.24932 0.26660 0.27136 0.28195 0.28645 0.29047 0.29158 0.30004 0.30467 0.31235 0.31570 0.31998 0.32269 0.32321 0.32591 0.32741 0.32945 0.33138 0.33525 0.33580 0.33714 0.33890 0.33998 0.34092 0.34107 0.34166 0.34315 0.34498 0.34574 0.34654 0.34774 0.34916 0.34949 0.34956 0.34974 0.34978 0.34983 0.34999 0.35018 0.35040 0.35054 0.35141 0.35381 0.36870 0.40281 0.41557 0.41610 0.41780 0.41861 0.42308 0.42478 0.45053 0.45182 0.45408 0.45546 0.45653 0.45749 0.45899 0.45972 0.46034 0.46075 0.46206 0.47959 0.51071 RFO step: Lambda=-1.15375900D-07. 1 2 3 0.00219660 0.00000206 0.00000000 0.00000122 0.00000011 0.00000011 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 R59 R60 R61 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 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 D156 2.80666 1.87332 2.80425 2.82811 2.79058 2.97595 2.94466 2.91356 2.09399 2.93647 2.93261 2.10661 2.08385 2.94985 2.93507 2.09676 2.08491 2.08748 2.08609 2.68105 2.68707 2.68480 2.67822 2.87562 2.09146 2.09100 2.08826 2.08798 2.11437 2.08884 2.08953 2.08729 2.66973 2.06634 2.66847 2.07061 2.66875 2.06895 2.67031 2.06818 2.68063 2.68464 2.66979 2.07117 2.67076 2.07120 2.67027 2.07127 2.66968 2.07121 2.67234 2.07343 2.66878 2.07440 2.07062 2.07044 2.67142 2.07153 2.67418 2.07162 2.07095 1.89320 2.01110 1.96708 1.97303 1.92043 1.98277 1.85208 1.92464 1.90168 1.87898 1.81808 1.89580 1.91367 1.94872 1.94837 1.93489 1.96242 1.94413 1.90721 1.90992 1.87064 1.86553 1.92723 2.00023 1.83722 1.94987 1.85691 1.88260 1.95952 1.92966 1.88808 1.89496 1.89788 1.89242 2.13650 2.08632 2.06033 2.12609 2.10074 2.05610 1.97316 1.91407 1.85869 1.91405 1.92764 1.87301 1.92247 1.91273 1.98869 1.87392 1.87449 1.88767 1.94095 1.93843 1.92780 1.88653 1.88459 1.88350 2.11138 2.09582 2.07574 2.11527 2.09827 2.06951 2.11236 2.08264 2.08799 2.11592 2.08996 2.07681 2.11991 2.10071 2.06252 2.10225 2.08604 2.09484 2.10020 2.08678 2.09620 2.10024 2.08705 2.09588 2.10047 2.08761 2.09509 2.11288 2.08018 2.09012 2.11266 2.08147 2.08899 2.07977 2.10167 2.10174 2.07834 2.10239 2.10242 2.09676 2.09209 2.09433 2.09702 2.09272 2.09343 2.08451 2.09960 2.09906 2.83393 0.75487 -1.36195 2.65988 -1.47219 0.58506 -1.32334 0.82777 2.88502 -1.22005 1.00029 3.06574 2.76600 -1.29685 0.76860 1.06400 3.12193 -1.04369 -2.90050 -0.84256 1.27500 1.02424 3.06692 -1.03941 -1.14315 0.89953 3.07638 3.07901 -1.16150 1.01536 2.97697 0.80684 -1.21009 -1.10554 3.00750 0.99058 0.95318 -1.21696 3.04930 -1.16130 0.95780 3.02758 2.95677 -1.20731 0.86247 0.88413 3.00324 -1.21017 -2.68580 0.46502 1.60230 -1.53007 -0.58206 2.56875 -2.78209 0.38407 -0.77656 2.38960 1.40799 -1.70902 -2.86569 1.27562 -0.74575 1.16958 -0.97230 -2.99367 -0.88078 -3.02266 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0.00002 -0.00002 0.00002 -0.00004 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00003 0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00091 -0.00103 -0.00128 -0.00117 -0.00101 -0.00097 -0.00121 -0.00104 -0.00100 -0.00081 -0.00098 -0.00085 -0.00096 -0.00113 -0.00100 -0.00044 -0.00041 -0.00042 -0.00042 -0.00039 -0.00039 0.00044 0.00029 0.00064 0.00031 0.00016 0.00050 0.00023 0.00008 0.00042 0.00014 -0.00008 -0.00012 0.00022 0.00000 -0.00004 0.00045 0.00024 0.00020 0.00062 0.00064 0.00059 0.00068 0.00071 0.00066 0.00053 0.00056 0.00051 0.00233 0.00218 0.00239 0.00224 0.00238 0.00223 -0.00083 -0.00088 -0.00107 -0.00111 -0.00079 -0.00083 -0.00029 -0.00027 -0.00045 -0.00014 -0.00012 -0.00030 -0.00034 -0.00032 -0.00050 0.00077 0.00073 0.00078 0.00058 0.00054 0.00059 0.00074 0.00070 0.00075 -0.00010 0.00007 0.00005 0.00021 0.00007 0.00013 -0.00008 -0.00002 0.00008 0.00031 0.00012 0.00035 -0.00013 -0.00028 -0.00017 -0.00032 -0.00111 -0.00122 -0.00108 -0.00119 -0.00094 -0.00106 0.00001 0.00002 -0.00015 -0.00015 0.00003 0.00007 -0.00020 -0.00017 0.00005 0.00006 -0.00001 0.00000 0.00007 0.00010 0.00022 0.00025 -0.00007 -0.00011 0.00004 0.00001 0.00010 0.00010 -0.00001 -0.00001 -0.00004 0.00009 -0.00005 0.00008 -0.00013 -0.00003 -0.00017 -0.00006 0.00000 -0.00012 0.00000 -0.00012 0.00008 -0.00003 0.00005 -0.00006 -0.00005 0.00001 -0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00002 -0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00001 2.80690 1.87342 2.80419 2.82788 2.79053 2.97584 2.94471 2.91352 2.09396 2.93651 2.93256 2.10665 2.08382 2.94973 2.93506 2.09675 2.08494 2.08751 2.08611 2.68105 2.68713 2.68482 2.67816 2.87561 2.09148 2.09101 2.08823 2.08798 2.11439 2.08887 2.08957 2.08732 2.66973 2.06632 2.66847 2.07063 2.66871 2.06895 2.67030 2.06815 2.68063 2.68464 2.66977 2.07118 2.67077 2.07121 2.67029 2.07128 2.66969 2.07123 2.67232 2.07346 2.66876 2.07443 2.07063 2.07045 2.67143 2.07153 2.67418 2.07163 2.07097 1.89295 2.01106 1.96731 1.97288 1.92024 1.98284 1.85191 1.92481 1.90166 1.87910 1.81803 1.89562 1.91366 1.94892 1.94808 1.93520 1.96260 1.94421 1.90699 1.90989 1.87051 1.86565 1.92713 2.00021 1.83717 1.94983 1.85699 1.88274 1.95948 1.92973 1.88804 1.89496 1.89795 1.89237 2.13677 2.08613 2.06026 2.12605 2.10077 2.05612 1.97315 1.91412 1.85860 1.91401 1.92757 1.87318 1.92247 1.91270 1.98864 1.87397 1.87449 1.88771 1.94112 1.93827 1.92772 1.88656 1.88455 1.88359 2.11142 2.09586 2.07565 2.11527 2.09828 2.06949 2.11241 2.08259 2.08800 2.11590 2.08984 2.07694 2.11990 2.10073 2.06250 2.10226 2.08601 2.09485 2.10018 2.08679 2.09621 2.10025 2.08705 2.09586 2.10049 2.08761 2.09506 2.11290 2.08016 2.09012 2.11268 2.08148 2.08897 2.07973 2.10170 2.10174 2.07834 2.10241 2.10241 2.09675 2.09208 2.09436 2.09702 2.09271 2.09344 2.08452 2.09961 2.09905 2.83302 0.75384 -1.36323 2.65871 -1.47320 0.58409 -1.32455 0.82673 2.88402 -1.22087 0.99931 3.06489 2.76503 -1.29798 0.76760 1.06355 3.12152 -1.04411 -2.90091 -0.84294 1.27461 1.02468 3.06721 -1.03878 -1.14284 0.89969 3.07689 3.07924 -1.16142 1.01578 2.97711 0.80676 -1.21021 -1.10533 3.00750 0.99053 0.95363 -1.21672 3.04950 -1.16068 0.95844 3.02818 2.95745 -1.20660 0.86313 0.88466 3.00379 -1.20966 -2.68347 0.46719 1.60468 -1.52784 -0.57968 2.57099 -2.78293 0.38320 -0.77764 2.38849 1.40720 -1.70986 -2.86599 1.27535 -0.74620 1.16943 -0.97242 -2.99397 -0.88113 -3.02298 1.23866 0.97564 -1.12617 3.06786 -3.09902 1.08235 -1.00680 -1.06401 3.11736 1.02821 -3.12798 0.03796 0.00467 -3.11258 3.13601 0.01561 0.00310 -3.11731 -3.11136 0.04867 0.00631 -3.11686 3.10706 -0.06915 -0.01096 3.09601 -1.84693 1.28314 0.29499 -2.85813 2.35585 -0.79726 -0.00844 -3.13798 3.10909 -0.02046 0.00412 -3.13529 3.12758 -0.01183 -0.00718 -3.14156 3.11315 -0.02122 0.00523 3.13939 -3.10199 0.03217 3.12704 -0.01784 -0.00327 3.13504 -3.12692 0.02659 0.00353 -3.12615 0.00429 -3.13444 3.13377 -0.00496 -0.01000 3.13999 3.12941 -0.00379 0.00342 -3.14103 3.13776 -0.00669 0.00540 3.13860 -3.12872 0.00447 0.00020 3.13900 -3.13809 0.00071 -0.00071 -3.13611 3.12892 -0.00648 0.00268 3.13915 -3.13611 0.00036 -0.00243 -3.13890 3.13297 -0.00350 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000013 0.009185 0.002197 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.468520e-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 R58 R59 R60 R61 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 27 27 28 4 44 5 6 11 4 5 7 29 8 9 30 31 10 12 32 33 34 35 13 15 14 16 17 36 37 38 39 40 41 42 43 18 45 19 46 20 47 21 48 22 23 24 49 25 50 24 51 25 52 26 53 27 54 55 56 28 57 28 58 59 1.4852 0.9913 1.4839 1.4966 1.4767 1.5748 1.5582 1.5418 1.1081 1.5539 1.5519 1.1148 1.1027 1.561 1.5532 1.1096 1.1033 1.1046 1.1039 1.4188 1.4219 1.4207 1.4173 1.5217 1.1068 1.1065 1.1051 1.1049 1.1189 1.1054 1.1057 1.1045 1.4128 1.0935 1.4121 1.0957 1.4122 1.0948 1.4131 1.0944 1.4185 1.4207 1.4128 1.096 1.4133 1.096 1.413 1.0961 1.4127 1.096 1.4141 1.0972 1.4123 1.0977 1.0957 1.0956 1.4137 1.0962 1.4151 1.0963 1.0959 -DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 4 5 5 6 4 4 4 5 5 7 1 1 1 3 3 8 2 2 2 3 3 30 2 2 2 10 10 12 3 3 3 33 33 34 4 4 13 4 4 14 6 6 6 17 17 36 2 2 2 38 38 39 6 6 6 41 41 42 8 8 18 9 9 19 8 8 20 9 9 21 10 10 22 13 13 24 14 14 25 15 15 24 16 16 25 17 17 26 17 17 27 18 18 20 19 19 21 22 22 28 23 23 28 26 26 27 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 44 6 11 11 5 7 29 7 29 29 3 8 9 8 9 9 3 30 31 30 31 31 10 12 32 12 32 32 33 34 35 34 35 35 13 15 15 14 16 16 17 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 18 45 45 19 46 46 20 47 47 21 48 48 22 23 23 24 49 49 25 50 50 24 51 51 25 52 52 26 53 53 27 54 54 20 55 55 21 56 56 28 57 57 28 58 58 27 59 59 108.4722 115.2273 112.7054 113.0465 110.0327 113.6045 106.1164 110.2738 108.9581 107.6576 104.1681 108.6216 109.6453 111.6536 111.6335 110.8613 112.4382 111.3906 109.275 109.4304 107.18 106.8873 110.4221 114.6049 105.2649 111.7194 106.3929 107.8649 112.272 110.5616 108.1791 108.5731 108.7407 108.4279 122.4122 119.5374 118.0484 121.8162 120.3637 117.8058 113.0539 109.6679 106.4949 109.6672 110.4457 107.3158 110.1494 109.5913 113.9434 107.368 107.4005 108.1554 111.2085 111.0641 110.4549 108.09 107.9789 107.9165 120.9732 120.0815 118.9311 121.1962 120.2218 118.574 121.0295 119.3267 119.6328 121.2332 119.7456 118.9922 121.4618 120.3615 118.1736 120.4498 119.5214 120.0252 120.3327 119.5636 120.1036 120.3349 119.5789 120.0849 120.348 119.611 120.0397 121.0593 119.1853 119.7552 121.0468 119.2595 119.6903 119.1619 120.417 120.421 119.0801 120.4582 120.46 120.1355 119.868 119.9963 120.1506 119.9039 119.9445 119.4339 120.298 120.2674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D155 44 44 44 6 6 6 11 11 11 5 5 5 11 11 11 5 5 5 6 6 6 5 5 5 7 7 7 29 29 29 4 4 4 7 7 7 29 29 29 4 4 4 5 5 5 29 29 29 1 1 3 3 9 9 1 1 3 3 8 8 2 2 2 12 12 12 32 32 32 2 2 2 10 10 10 32 32 32 4 4 15 15 4 4 13 13 4 4 16 16 4 4 14 14 6 6 36 36 37 37 8 8 45 45 9 9 46 46 8 8 47 47 9 9 48 48 10 10 23 23 10 10 22 22 13 13 49 49 14 14 50 50 15 15 51 51 16 16 52 52 17 17 53 53 17 17 54 54 22 22 57 57 23 23 58 1 1 1 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 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 26 26 26 26 27 27 27 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 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 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 3 8 9 3 30 31 3 30 31 10 12 32 10 12 32 38 39 40 38 39 40 1 8 9 1 8 9 1 8 9 2 30 31 2 30 31 2 30 31 33 34 35 33 34 35 33 34 35 13 15 13 15 13 15 14 16 14 16 14 16 17 36 37 17 36 37 17 36 37 41 42 43 41 42 43 41 42 43 18 45 18 45 20 47 20 47 19 46 19 46 21 48 21 48 22 23 22 23 22 23 24 49 24 49 25 50 25 50 24 51 24 51 25 52 25 52 26 53 26 53 27 54 27 54 20 55 20 55 21 56 21 56 18 55 18 55 19 56 19 56 28 57 28 57 28 58 28 58 27 59 27 59 26 59 26 162.372 43.2508 -78.0339 152.4001 -84.35 33.5214 -75.822 47.4279 165.2993 -69.9038 57.3123 175.6539 158.4799 -74.304 44.0375 60.9625 178.8735 -59.7993 -166.1861 -48.2751 73.0521 58.6845 175.7214 -59.5539 -65.4979 51.539 176.2638 176.414 -66.5491 58.1756 170.568 46.2283 -69.3332 -63.343 172.3173 56.7559 54.6132 -69.7265 174.712 -66.5376 54.8779 173.4677 169.4106 -69.1738 49.416 50.6571 172.0727 -69.3375 -153.885 26.6434 91.8047 -87.6668 -33.3497 147.1787 -159.4022 22.0059 -44.4938 136.9142 80.672 -97.9199 -164.1921 73.0874 -42.7286 67.0119 -55.7086 -171.5246 -50.4652 -173.1857 70.9983 55.8561 -64.5664 175.731 -177.5939 61.9836 -57.7191 -61.006 178.5715 58.8688 -179.2141 2.1711 0.2649 -178.3498 179.6765 0.8872 0.1819 -178.6073 -178.2719 2.7705 0.3546 -178.603 178.029 -3.9462 -0.6183 177.4065 -105.7577 73.5887 16.9631 -163.6904 135.0344 -45.6191 -0.4842 -179.7941 178.1462 -1.1637 0.2343 -179.643 179.2087 -0.6686 -0.4147 -180.0013 178.3709 -1.2157 0.2958 179.8681 -177.7436 1.8287 179.1705 -1.0158 -0.1898 179.6239 -179.1648 1.5174 0.2028 -179.115 0.2481 -179.5954 179.5546 -0.289 -0.5654 179.9094 179.3113 -0.2139 0.1957 -179.9607 179.7802 -0.3762 0.3049 179.8301 -179.2655 0.2597 0.0143 179.8508 -179.7983 0.0382 -0.0403 -179.6862 179.2746 -0.3714 0.1523 179.8586 -179.684 0.0223 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.28429999999975 AuxInfo=1/0/N:7,12,11,28,24,25,26,27,18,20,19,21,22,23,13,15,14,16,10,5,3,6,17,8,9,4,2,1/E:(5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.3,24.3,25.3/rA:59ONCCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s2;s3;s4;s4;s6;s2;s6;s8;s9;s8;s9;s10;s13;s14;s15;s16;s17;s17;s18s20;s19s21;s22;s23;s26s27;s3;s5;s5;s6;s7;s7;s7;s10;s10;s11;s11;s11;s12;s12;s12;s1;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3045925 0.0829832 0.0731412 -9.90883 -9.90839 -9.90706 -9.90697 -9.90597 -9.90443 -9.90105 -9.90084 -9.90059 -9.90008 -9.89973 -9.89941 -9.89785 -9.89693 -9.89615 -9.89492 -9.89452 -9.89332 -9.89144 -9.89109 -9.88174 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0.00334 0.00245 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 1.5530 1.6290 -0.4351 2.2924 -161.0473 -164.3300 -155.1381 0.8709 1.2880 0.9533 -0.8755 -4.1582 5.0337 0.8709 1.2880 0.9533 -30.9265 59.3068 38.2578 49.9798 -16.8349 12.6912 18.3075 21.8243 10.0270 -26.3253 -14667.3687 -3341.2611 -1546.5809 -712.5044 -113.7704 -551.0936 351.0210 34.8760 361.4409 -2937.9957 -2684.1257 -786.5008 242.3856 102.1771 -222.3091 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.28429999999975 AuxInfo=1/0/N:7,12,11,28,24,25,26,27,18,20,19,21,22,23,13,15,14,16,10,5,3,6,17,8,9,4,2,1/E:(5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.3,24.3,25.3/rA:59ONCCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s2;s3;s4;s4;s6;s2;s6;s8;s9;s8;s9;s10;s13;s14;s15;s16;s17;s17;s18s20;s19s21;s22;s23;s26s27;s3;s5;s5;s6;s7;s7;s7;s10;s10;s11;s11;s11;s12;s12;s12;s1;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3000067 0.0800903 0.0710850 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= 317 318 318 318 318 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 26565 NPrTT= 134067 LenC2= 21669 LenP2D= 65246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 8.75D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 316 318 318 318 318 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1137.23794705317 -1137.42905939265 -0.191112339479 -1137.73337252432 -0.304313131665 -1137.73844987696 -0.005077352647 -1137.74895301572 -0.010503138755 -1137.74995176673 -0.000998751013 -1137.75000457412 -0.000052807394 -1137.75001302076 -0.000008446640 -1137.74985819053 0.000154830232 -1137.74987502091 -0.000016830380 -1137.74987323754 0.000001783371 -1137.74987538947 -0.000002151926 -1137.74987539611 -0.000000006647 -1137.74987539649 -0.000000000376 -1137.74987539660 -0.000000000109 -1137.74987539656 0.000000000039 -1137.74987540 16 1.132739770050e+03 -7.711469940689e+03 2.907446311052e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373664 IEndB= 373664 NGot= 402653184 MDV= 402413467 LenX= 402413467 LenY= 402296062 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. 6.11003553e-01 6.40910340e-01 -1.71177861e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 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 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017035070 -0.001578900 0.016597107 -0.000689265 0.014751535 -0.005776201 0.003390779 0.003516947 -0.002692019 0.001628881 0.000432431 -0.005789940 -0.004671712 -0.006088885 0.000394372 0.004544927 -0.009404686 -0.003484675 -0.003326763 -0.005710663 -0.001833776 -0.004790290 0.003861449 -0.001377285 -0.005090061 -0.007550995 -0.001948443 0.005850186 -0.007073335 0.000246472 0.000650006 -0.014562481 0.003985058 -0.004390247 0.003143070 -0.001102039 0.001600146 0.001934978 -0.006666718 -0.000519153 -0.002903227 -0.005322420 -0.004966330 0.000032127 0.007786916 0.000038697 -0.001871450 0.003420310 0.009856636 -0.000822316 0.004660746 0.005071904 -0.000412165 -0.008207668 -0.000238681 0.001525462 -0.009601607 0.001693003 -0.005003809 0.007090591 0.003764568 0.005651963 0.008007608 0.000343797 0.001786615 0.002292378 0.001246186 -0.001103119 -0.003349762 0.008293611 -0.007043509 0.001852881 0.003479320 0.009283865 -0.003884767 -0.005485184 0.005411002 0.008309391 -0.005652350 -0.005598009 -0.007515936 -0.009517935 -0.000834037 0.001482667 -0.002935506 -0.000557400 0.006696993 -0.000763056 0.001289565 -0.002353488 0.003449279 -0.001431182 -0.007672824 0.005718346 0.000540449 0.007045321 0.004369802 -0.003675003 -0.001172898 -0.000451602 0.001379252 0.004971802 -0.002393320 0.000970242 -0.003011096 -0.003187050 0.002417153 -0.000647787 -0.001768811 0.004405508 -0.003759188 0.002270325 0.000714014 -0.001362167 -0.002074843 -0.000846920 -0.001249334 0.000162297 0.009441393 0.001381033 0.001215685 0.004789028 -0.005854786 0.004809883 0.000085356 0.005754078 -0.005116906 0.000027398 0.000333994 0.004560749 0.001086296 0.004016237 -0.000082421 0.002810129 -0.002585608 -0.000751116 -0.000462327 -0.002069502 -0.001569452 0.000402705 0.000658489 0.002217699 0.002460365 0.004295482 0.003513049 -0.000382764 -0.003677673 -0.000215072 0.001163205 -0.004743293 0.000482287 -0.002995191 0.004140157 0.001809598 0.003222531 0.003028689 0.003994924 0.002561987 0.003558579 0.003407765 -0.002959098 -0.003999589 0.004287246 -0.003319884 0.000468320 0.001648712 0.004596711 -0.001574945 -0.002702826 0.002265200 0.004097428 -0.003040215 -0.003045262 -0.003179802 -0.005945059 -0.000723320 0.000894142 0.017035070 0.004677076 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1137.76162446213 -1137.76160964303 0.000014819103 -1137.76157188854 0.000037754486 -1137.76158258903 -0.000010700490 -1137.76157922478 0.000003364252 -1137.76158385391 -0.000004629126 -1137.76158395958 -0.000000105672 -1137.76158396142 -0.000000001841 -1137.76158396180 -0.000000000377 -1137.76158396182 -0.000000000022 -1137.76158396184 -0.000000000020 -1137.76158396 11 1.131623460929e+03 -7.647001000845e+03 2.875882244524e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373664 IEndB= 373664 NGot= 402653184 MDV= 402413467 LenX= 402413467 LenY= 402296062 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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1.853501 1.877312 1.851866 1.890103 2.154992 1.722612 1.987535 1.797529 2.059965 2.103180 1.937573 2.016161 2.096755 2.094673 1.809493 2.292823 2.163667 1.885516 2.061491 1.836953 1.885400 1.983304 1.902550 2.179934 1.813445 2.007710 2.006674 1.897151 1.977528 1.935014 1.903119 1.816217 2.117609 2.168480 2.074884 2.353497 2.062734 2.134091 2.794670 2.375984 2.497088 2.925816 2.195168 2.807598 2.079049 2.222811 2.071003 1.849329 1.997349 1.966677 2.828395 2.600694 2.384216 2.358232 2.365627 2.421637 2.344214 2.432979 2.503443 2.765067 2.710724 2.917630 2.855851 2.819234 2.924300 2.914672 2.918897 2.934571 2.913422 2.863302 2.835801 2.899582 3.038445 2.912048 2.828643 2.925932 2.856988 2.928642 2.898849 2.904495 3.021357 3.016685 2.906479 2.907292 2.813152 2.855800 2.675949 2.751391 2.701450 2.702003 2.751952 2.615659 2.619880 2.616585 2.699957 2.622319 2.674482 2.786591 2.744382 2.609318 2.785057 2.669614 2.828673 2.708442 2.849028 2.847920 2.890685 2.773859 3.129547 2.802565 3.104109 2.900056 2.930517 2.921600 2.926979 3.221904 2.957126 3.100147 3.282849 3.418048 5.144482 57.408766 57.407547 57.405741 57.409469 57.413921 57.406716 57.405573 57.406494 57.404204 57.404737 57.397039 57.407283 57.395672 57.398405 57.386509 57.397234 57.396527 57.396874 57.397402 57.402030 57.392660 57.397466 57.382978 57.384664 57.381567 57.384988 80.070863 105.843982 1.131623460929D+03 PT34137.400S Thu Nov 2 14:19:18 2017 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13227 0.85946 0.93575 0.93645 1.16673 1.29701 1.00218 0.40221 0.48029 0.24122 1.15947 0.83078 0.83245 0.78774 0.89384 1.20174 0.89056 0.06645 0.40041 0.03347 1.17434 0.81392 0.72625 0.58975 0.84607 0.87501 0.89038 0.04540 -0.00151 0.14054 1.17441 0.81362 0.73073 0.64046 0.88573 0.89890 0.75014 0.08819 -0.02263 0.02856 1.17432 0.81408 0.72615 0.67848 0.84501 0.90926 0.87619 0.05244 0.18142 0.12749 1.17444 0.81404 0.73458 0.56406 0.79633 0.87144 0.89480 0.04373 0.05814 0.13345 1.17419 0.81422 0.72199 0.72108 0.93243 0.87248 0.92683 0.22274 0.16232 0.22666 1.17437 0.81373 0.75161 0.42331 0.86485 0.83575 0.90036 -0.06094 0.03079 -0.12382 1.17436 0.81375 0.75166 0.42500 0.79106 0.88335 0.92716 0.15309 -0.10948 -0.27254 1.17424 0.81403 0.72052 0.70561 0.87859 0.90454 0.90320 0.09018 0.20735 0.17205 1.17428 0.81425 0.73509 0.69194 0.93913 0.91634 0.82536 0.22556 0.20081 0.12460 1.17419 0.81429 0.72495 0.68733 0.92987 0.88365 0.91915 0.22702 0.15043 0.23421 1.17433 0.81395 0.75173 0.53871 0.87582 0.85211 0.90960 0.07802 0.16812 0.22490 1.17432 0.81394 0.75063 0.53526 0.79992 0.91264 0.92786 0.21122 0.13535 0.14320 1.17434 0.81399 0.74938 0.54505 0.89412 0.83212 0.90743 0.15333 0.13911 0.22070 1.17433 0.81399 0.74906 0.53548 0.79842 0.90551 0.93181 0.21500 0.08518 0.18059 1.17438 0.81388 0.75660 0.38624 0.91055 0.81247 0.87006 -0.17493 0.05548 -0.11396 1.17438 0.81408 0.75454 0.52126 0.88423 0.83404 0.90429 0.14738 0.11796 0.09771 1.17437 0.81408 0.75363 0.52963 0.78142 0.90071 0.94214 0.20050 0.02299 0.14831 1.17438 0.81409 0.75432 0.52133 0.87454 0.84216 0.90617 0.04387 0.18367 0.12832 1.17438 0.81409 0.75497 0.52365 0.78547 0.90680 0.92977 0.22127 0.11074 0.03538 1.17436 0.81400 0.75233 0.53826 0.92622 0.82569 0.87817 0.10369 0.23784 0.19092 1.17435 0.81401 0.75172 0.53426 0.92508 0.82534 0.88223 0.07200 0.21027 0.22580 1.17438 0.81413 0.75492 0.52593 0.88752 0.84420 0.89037 0.15252 0.18356 0.01631 1.17438 0.81413 0.75468 0.53070 0.78942 0.91574 0.91801 0.21794 0.14499 -0.01240 1.17439 0.81411 0.75558 0.50731 0.92365 0.81697 0.88065 0.02171 0.18286 0.16063 1.17439 0.81411 0.75529 0.51043 0.92541 0.81967 0.87641 0.03727 0.20571 0.11999 1.17438 0.81415 0.75434 0.51976 0.93742 0.81792 0.86854 0.14914 0.15354 0.06086 0.51548 0.28606 0.51643 0.26082 0.51148 0.24627 0.51331 0.26156 0.51545 0.25584 0.51273 0.26061 0.51061 0.24732 0.51424 0.27559 0.50834 0.26742 0.51737 0.27029 0.51518 0.26018 0.51650 0.28388 0.51639 0.25964 0.51602 0.25929 0.51232 0.24029 0.49300 0.17248 0.52057 0.22454 0.51999 0.24432 0.51494 0.21184 0.52273 0.29209 0.51980 0.25252 0.51978 0.24772 0.51994 0.25111 0.51926 0.25103 0.52062 0.23774 0.52016 0.23701 0.51973 0.24910 0.51921 0.24731 0.52028 0.25361 0.52026 0.25401 0.52025 0.24952 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 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 C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.453580 -0.096907 -0.100156 0.011894 -0.384835 -0.085013 -0.774948 0.389999 0.462597 -0.570294 -0.647351 -0.745100 -0.387295 -0.404343 -0.429565 -0.389369 0.509238 -0.249882 -0.267779 -0.242844 -0.256505 -0.441483 -0.415071 -0.243846 -0.247576 -0.237876 -0.238688 -0.250043 0.198459 0.222758 0.242248 0.225126 0.228702 0.226657 0.242073 0.210168 0.224243 0.212348 0.224639 0.199614 0.223970 0.224685 0.247386 0.334523 0.254890 0.235689 0.273222 0.185187 0.227679 0.232500 0.228950 0.229714 0.241644 0.242828 0.231173 0.233474 0.226106 0.225729 0.230236 0.00000 -9.91706 -9.90914 -9.90856 -9.90784 -9.90780 -9.90765 -9.90739 -9.90733 -9.90701 -9.90587 -9.90496 -9.90445 -9.90315 -9.90060 -9.90003 -9.89999 -9.89979 -9.89884 -9.89649 -9.89646 -9.88597 -9.87102 -9.86191 -0.93359 -0.82553 -0.78305 -0.77461 -0.76971 -0.72668 -0.70564 -0.68341 -0.67708 -0.67635 -0.67214 -0.66620 -0.65861 -0.61756 -0.60588 -0.60458 -0.57413 -0.55075 -0.54640 -0.54088 -0.53804 -0.53255 -0.51811 -0.50132 -0.48714 -0.47384 -0.46812 -0.45174 -0.43334 -0.42344 -0.41619 -0.40933 -0.40696 -0.40130 -0.39944 -0.39733 -0.39316 -0.39090 -0.38165 -0.37709 -0.37322 -0.37080 -0.36563 -0.35942 -0.35568 -0.35046 -0.34013 -0.33758 -0.32676 -0.32452 -0.32034 -0.31824 -0.31679 -0.31341 -0.30883 -0.30489 -0.30135 -0.29790 -0.29506 -0.28836 -0.28706 -0.28276 -0.27990 -0.27185 -0.26798 -0.23619 -0.22771 -0.22735 -0.22014 -0.21876 -0.21746 -0.21006 -0.14943 -0.04661 -0.04250 -0.03888 -0.03529 -0.03183 -0.02916 0.04057 0.07296 0.08657 0.08817 0.09194 0.09244 0.09415 0.09942 0.10235 0.10564 0.11002 0.11715 0.11966 0.12502 0.12596 0.12945 0.13216 0.13488 0.13615 0.13821 0.14135 0.14312 0.14515 0.15053 0.15615 0.16041 0.16317 0.16493 0.16616 0.17119 0.17550 0.17608 0.18330 0.18808 0.19177 0.19757 0.20066 0.20398 0.20718 0.21316 0.21361 0.22035 0.22659 0.22899 0.23093 0.23535 0.23776 0.24517 0.25198 0.25482 0.26143 0.26647 0.26799 0.27198 0.27367 0.27723 0.28102 0.28379 0.28720 0.29046 0.29937 0.29989 0.30162 0.31166 0.31279 0.32042 0.32972 0.33466 0.33734 0.33972 0.34654 0.35143 0.35204 0.35525 0.35719 0.35892 0.36470 0.36714 0.37123 0.37287 0.37490 0.38161 0.38289 0.38684 0.38919 0.39732 0.39862 0.40551 0.40748 0.41171 0.41307 0.41423 0.41811 0.42300 0.42862 0.43020 0.43430 0.44054 0.44545 0.45133 0.45846 0.45989 0.46418 0.46971 0.47857 0.48562 0.49155 0.49686 0.49956 0.50382 0.51279 0.52176 0.53021 0.53117 0.54461 0.55478 0.55845 0.57255 0.57827 0.58737 0.58919 0.60183 0.60282 0.61381 0.61723 0.62014 0.62452 0.62808 0.63717 0.64044 0.64567 0.66157 0.66561 0.66890 0.67617 0.68582 0.71095 0.72280 0.73751 0.74221 0.74372 0.75754 0.76781 0.79802 0.81748 0.83780 0.85548 0.88637 0.89530 0.89932 0.90655 0.91428 0.91684 0.92179 0.92348 0.92964 0.94689 0.95744 0.96097 0.96636 0.98582 0.99406 1.00224 1.00888 1.02295 1.02620 1.03818 1.05157 1.05936 1.06367 1.07507 1.09074 1.10204 1.10648 1.11861 1.12047 1.13920 1.15107 1.15500 1.15859 1.16352 1.17319 1.19108 1.19473 1.19847 1.21834 1.23010 1.23379 1.25063 1.26133 1.27192 1.30285 1.31710 1.32682 1.33994 1.36348 1.39023 1.39747 1.40840 1.42817 1.44668 1.49194 1.50649 1.52834 1.53365 1.58924 1.82568 22.30599 22.34332 22.39436 22.51676 22.54264 22.55253 22.55886 22.56153 22.56428 22.58746 22.60531 22.60637 22.64752 22.65392 22.67318 22.67728 22.68416 22.68742 22.69058 22.69628 22.71462 22.71664 22.73172 22.78113 22.78583 22.79122 31.57042 41.58039 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 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327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13235 0.85940 0.94112 0.94425 1.12952 1.34645 0.96101 0.38064 0.53147 0.23826 1.15936 0.83093 0.82287 0.76499 0.89420 1.23189 0.89139 0.05711 0.42195 0.02497 1.17436 0.81393 0.72510 0.59488 0.84603 0.86836 0.88910 0.04305 0.00857 0.13702 1.17450 0.81364 0.72821 0.68214 0.87521 0.89039 0.73033 0.06778 -0.02111 0.02511 1.17431 0.81409 0.72603 0.67620 0.84222 0.90659 0.88713 0.04319 0.17672 0.13075 1.17444 0.81405 0.73396 0.56654 0.79349 0.86779 0.89808 0.03419 0.07040 0.12160 1.17422 0.81425 0.72121 0.72076 0.92849 0.86307 0.92490 0.22249 0.15728 0.23344 1.17442 0.81379 0.74931 0.45296 0.86885 0.84488 0.86006 -0.08654 -0.00855 0.00243 1.17441 0.81382 0.74975 0.45918 0.77045 0.89005 0.91644 0.20695 -0.14890 -0.25050 1.17426 0.81406 0.72104 0.70291 0.86704 0.91134 0.89865 0.09465 0.21533 0.16781 1.17428 0.81428 0.73351 0.69351 0.93990 0.92442 0.81256 0.22324 0.21426 0.10949 1.17423 0.81431 0.72348 0.69736 0.92420 0.87236 0.91514 0.22769 0.14569 0.23698 1.17437 0.81396 0.75194 0.56369 0.88004 0.86981 0.86772 0.04261 0.18046 0.23725 1.17436 0.81397 0.74990 0.54636 0.77933 0.92139 0.92103 0.23693 0.12442 0.13531 1.17438 0.81401 0.75003 0.55314 0.90719 0.83948 0.86815 0.15106 0.11857 0.23384 1.17438 0.81401 0.75018 0.55498 0.76990 0.90482 0.93899 0.22931 0.06174 0.20885 1.17443 0.81393 0.75579 0.40595 0.90286 0.80695 0.86065 -0.16791 0.05167 -0.11052 1.17441 0.81411 0.75427 0.53285 0.89670 0.84456 0.86337 0.14169 0.09099 0.13425 1.17441 0.81412 0.75324 0.53888 0.76393 0.90570 0.93677 0.23492 -0.00398 0.14034 1.17441 0.81412 0.75376 0.53510 0.88271 0.85708 0.86567 0.01826 0.19423 0.15187 1.17442 0.81413 0.75499 0.53120 0.76183 0.91716 0.92408 0.23355 0.09628 0.02660 1.17440 0.81403 0.75178 0.55705 0.92140 0.81760 0.87045 0.10442 0.23172 0.19255 1.17439 0.81404 0.75116 0.55173 0.91915 0.82200 0.87143 0.05513 0.22091 0.22018 1.17442 0.81416 0.75499 0.54030 0.89814 0.85282 0.85211 0.13138 0.14911 0.07188 1.17442 0.81416 0.75439 0.54396 0.76710 0.92444 0.91268 0.23923 0.12951 -0.01301 1.17442 0.81414 0.75539 0.51912 0.91654 0.81331 0.87240 0.01133 0.19469 0.15901 1.17442 0.81414 0.75495 0.52311 0.92095 0.81474 0.86714 0.04020 0.19903 0.12710 1.17442 0.81418 0.75425 0.53358 0.93409 0.81088 0.85841 0.14243 0.15510 0.06798 0.51952 0.27879 0.51455 0.26726 0.51608 0.24119 0.51919 0.26155 0.51253 0.26274 0.50953 0.26893 0.50660 0.24803 0.51457 0.27728 0.50945 0.26678 0.51548 0.26772 0.51376 0.26787 0.50973 0.29828 0.51190 0.26834 0.51160 0.26802 0.50924 0.25033 0.48820 0.16776 0.51739 0.22101 0.51800 0.24016 0.51425 0.21630 0.51636 0.26184 0.51618 0.25904 0.51645 0.25589 0.51625 0.25725 0.51615 0.25910 0.51643 0.25077 0.51631 0.25095 0.51590 0.25459 0.51584 0.25511 0.51643 0.26125 0.51654 0.26172 0.51618 0.25793 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 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 C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.464467 -0.099666 -0.100401 0.033791 -0.377233 -0.074535 -0.760112 0.328397 0.418365 -0.567084 -0.639462 -0.731456 -0.381861 -0.403004 -0.409834 -0.407167 0.506200 -0.247188 -0.258316 -0.247229 -0.234234 -0.435381 -0.400119 -0.239301 -0.246873 -0.230346 -0.235773 -0.245323 0.201687 0.218190 0.242731 0.219252 0.224734 0.221542 0.245369 0.208153 0.223761 0.216807 0.218374 0.191988 0.219760 0.220380 0.240427 0.344040 0.261602 0.241841 0.269443 0.221802 0.224774 0.227662 0.226503 0.224742 0.232800 0.232743 0.229507 0.229047 0.222317 0.221741 0.225894 0.00000 6.68625969e-01 3.68556747e-01 -2.24655432e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6995 0.9368 -0.5710 2.0228 -159.4682 -164.1921 -156.3423 -1.1646 0.6329 0.4623 0.5327 -4.1912 3.6586 -1.1646 0.6329 0.4623 -22.4537 50.9166 31.2009 49.4729 -29.6466 -0.2092 16.3318 17.9985 15.4915 -37.4625 -15005.6652 -3291.4049 -1523.5974 -619.8399 -87.0377 -353.5831 278.8362 92.1851 310.6400 -3122.5192 -2809.7747 -786.5012 211.1852 127.5541 -147.8055 0 -1137.761584 3.036E-9 1.497E-5 0.3960247,-3.1160741,2.7200494,-0.865843,0.4705824,0.3436912 C01 [X(C26H31N1O1)] 0.668626 0.3685567 -0.2246554 @ -0.000072204 -0.000008468 0.000027056 -0.000034520 0.000024785 0.000060507 -0.000012886 -0.000043300 0.000039759 0.000021342 -0.000000737 -0.000074511 -0.000016686 0.000014348 -0.000025545 0.000016329 -0.000027006 -0.000015539 0.000034859 0.000023612 -0.000001533 0.000013951 0.000006884 -0.000006524 -0.000021406 0.000016745 0.000015974 0.000036135 0.000034614 -0.000013365 -0.000020854 -0.000015517 -0.000013698 0.000014311 -0.000003721 0.000001687 -0.000001088 -0.000013229 0.000001466 0.000004153 0.000008746 -0.000006467 0.000008996 -0.000005985 -0.000006436 -0.000002079 -0.000016133 -0.000008993 -0.000001429 -0.000013281 -0.000001668 -0.000002255 0.000004787 -0.000000777 -0.000000557 -0.000001365 -0.000009274 -0.000008022 0.000011432 -0.000002458 -0.000008740 -0.000011575 -0.000006887 -0.000007479 -0.000008424 0.000005358 -0.000003454 0.000013070 0.000010535 0.000004572 -0.000001074 -0.000013421 -0.000002520 -0.000000810 -0.000004761 0.000006760 -0.000001281 0.000009541 0.000001037 0.000000118 0.000005178 0.000005973 -0.000006298 0.000000383 0.000016730 0.000016446 0.000013625 0.000017985 0.000018588 -0.000003878 -0.000002390 -0.000011740 -0.000011728 0.000005849 -0.000010694 -0.000006821 0.000012357 0.000001001 0.000007216 -0.000008304 -0.000011388 0.000006608 -0.000007306 -0.000000484 0.000008167 -0.000001056 0.000006631 0.000003493 -0.000000751 -0.000009192 -0.000000531 -0.000015935 0.000003062 0.000002556 -0.000003010 -0.000000671 0.000002163 -0.000004140 0.000004152 0.000005377 -0.000006688 0.000008152 0.000001230 0.000015636 -0.000007075 0.000012288 -0.000007262 -0.000005882 -0.000003552 0.000035530 0.000008430 0.000016628 0.000016506 -0.000005267 0.000003045 -0.000021062 0.000005790 -0.000004401 -0.000004627 0.000000538 -0.000006216 -0.000007213 0.000002995 -0.000013470 -0.000000225 0.000003100 -0.000008540 -0.000004417 0.000003977 -0.000003215 0.000005241 -0.000001367 -0.000002198 0.000004200 0.000006709 -0.000002437 0.000005359 0.000001626 0.000005523 0.000000923 -0.000006996 -0.000000968 0.000005444 0.000002983 0.000000291 0.000000402 0.000005102 -0.000001315 0.000002981 0.000000018 0.000006132 -0.000000464 -0.000005263 0.000003599 -0.000002530 -0.000004216 0.000005739 342.28429999999975 AuxInfo=1/0/N:7,12,11,28,24,25,26,27,18,20,19,21,22,23,13,15,14,16,10,5,3,6,17,8,9,4,2,1/E:(5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.3,24.3,25.3/rA:59ONCCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s2;s3;s4;s4;s6;s2;s6;s8;s9;s8;s9;s10;s13;s14;s15;s16;s17;s17;s18s20;s19s21;s22;s23;s26s27;s3;s5;s5;s6;s7;s7;s7;s10;s10;s11;s11;s11;s12;s12;s12;s1;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000199382 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C26H31NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 342.28429999999975 0 1 AuxInfo=1/0/N:7,12,11,28,24,25,26,27,18,20,19,21,22,23,13,15,14,16,10,5,3,6,17,8,9,4,2,1/E:(5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.3,24.3,25.3/rA:59ONCCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s2;s3;s4;s4;s6;s2;s6;s8;s9;s8;s9;s10;s13;s14;s15;s16;s17;s17;s18s20;s19s21;s22;s23;s26s27;s3;s5;s5;s6;s7;s7;s7;s10;s10;s11;s11;s11;s12;s12;s12;s1;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26995.inp" -scrdir="/scratch/" chk=000199382-Freq.chk nprocshared=4 mem=3GB #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 000199382 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 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 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000251 0.000063 0.073232 0.022504 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.042801e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2501.7337198743 342 796 342 101 101 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 59 59 59 1.00e+00 60 F C26H31NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.28429999999975 AuxInfo=1/0/N:7,12,11,28,24,25,26,27,18,20,19,21,22,23,13,15,14,16,10,5,3,6,17,8,9,4,2,1/E:(5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.3,24.3,25.3/rA:59ONCCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s2;s3;s4;s4;s6;s2;s6;s8;s9;s8;s9;s10;s13;s14;s15;s16;s17;s17;s18s20;s19s21;s22;s23;s26s27;s3;s5;s5;s6;s7;s7;s7;s10;s10;s11;s11;s11;s12;s12;s12;s1;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3000067 0.0800903 0.0710850 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= 26565 NPrTT= 134067 LenC2= 21669 LenP2D= 65246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 8.75D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 316 316 316 316 316 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1137.27671993576 -1137.45733560218 -0.180615666414 -1137.73692905996 -0.279593457784 -1137.74544956939 -0.008520509431 -1137.75966420251 -0.014214633117 -1137.76138561115 -0.001721408643 -1137.76144347791 -0.000057866754 -1137.76145227421 -0.000008796303 -1137.76154914531 -0.000096871104 -1137.76156370443 -0.000014559118 -1137.76156054072 0.000003163709 -1137.76156428778 -0.000003747054 -1137.76156436919 -0.000000081413 -1137.76156436951 -0.000000000323 -1137.76156436967 -0.000000000161 -1137.76156436967 0.000000000003 -1137.76156437 16 1.131623583281e+03 -7.647001193925e+03 2.875882326400e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 374236 IEndB= 374236 NGot= 402653184 MDV= 402412895 LenX= 402412895 LenY= 402295490 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 402652248 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= 690000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.43D-14 1.00D-09 XBig12= 4.45D+02 7.67D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.43D-14 1.00D-09 XBig12= 1.10D+02 1.38D+00. 177 vectors produced by pass 2 Test12= 2.43D-14 1.00D-09 XBig12= 3.42D-01 5.87D-02. 177 vectors produced by pass 3 Test12= 2.43D-14 1.00D-09 XBig12= 6.81D-05 7.24D-04. 98 vectors produced by pass 4 Test12= 2.43D-14 1.00D-09 XBig12= 1.93D-08 1.35D-05. 5 vectors produced by pass 5 Test12= 2.43D-14 1.00D-09 XBig12= 2.22D-12 6.77D-08. 3 vectors produced by pass 6 Test12= 2.43D-14 1.00D-09 XBig12= 1.85D-15 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 7.46D-14 Solved reduced A of dimension 814 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.136 1.242 274.409 -14.782 -1.459 243.185 509.465 -9.946 476.934 -42.083 4.606 514.861 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15923.600S Thu Nov 2 15:25:58 2017 -18.76188 -13.97649 -9.97108 -9.92119 -9.91811 -9.91704 -9.90915 -9.90856 -9.90786 -9.90781 -9.90766 -9.90738 -9.90733 -9.90701 -9.90586 -9.90497 -9.90447 -9.90314 -9.90060 -9.90002 -9.89997 -9.89979 -9.89884 -9.89649 -9.89645 -9.88598 -9.87102 -9.86190 -0.93358 -0.82554 -0.78305 -0.77462 -0.76971 -0.72667 -0.70564 -0.68341 -0.67708 -0.67635 -0.67214 -0.66620 -0.65861 -0.61756 -0.60588 -0.60458 -0.57413 -0.55076 -0.54640 -0.54088 -0.53804 -0.53255 -0.51811 -0.50132 -0.48714 -0.47384 -0.46813 -0.45174 -0.43334 -0.42344 -0.41618 -0.40933 -0.40696 -0.40130 -0.39944 -0.39733 -0.39316 -0.39090 -0.38164 -0.37709 -0.37322 -0.37080 -0.36564 -0.35942 -0.35568 -0.35046 -0.34014 -0.33758 -0.32675 -0.32453 -0.32035 -0.31823 -0.31679 -0.31340 -0.30883 -0.30489 -0.30134 -0.29790 -0.29506 -0.28836 -0.28706 -0.28276 -0.27989 -0.27185 -0.26798 -0.23618 -0.22771 -0.22736 -0.22014 -0.21876 -0.21745 -0.21006 -0.14944 -0.04662 -0.04250 -0.03888 -0.03529 -0.03183 -0.02916 0.04058 0.07297 0.08658 0.08818 0.09194 0.09243 0.09415 0.09941 0.10236 0.10565 0.11003 0.11715 0.11967 0.12503 0.12597 0.12944 0.13216 0.13489 0.13615 0.13821 0.14136 0.14312 0.14515 0.15054 0.15616 0.16041 0.16317 0.16493 0.16617 0.17120 0.17551 0.17609 0.18331 0.18808 0.19177 0.19757 0.20066 0.20398 0.20719 0.21316 0.21361 0.22035 0.22659 0.22898 0.23094 0.23535 0.23777 0.24517 0.25200 0.25482 0.26144 0.26647 0.26800 0.27197 0.27367 0.27723 0.28102 0.28379 0.28720 0.29045 0.29936 0.29990 0.30163 0.31167 0.31279 0.32040 0.32971 0.33465 0.33735 0.33973 0.34657 0.35145 0.35205 0.35526 0.35720 0.35892 0.36470 0.36713 0.37123 0.37287 0.37490 0.38159 0.38289 0.38683 0.38918 0.39732 0.39861 0.40550 0.40749 0.41173 0.41307 0.41423 0.41813 0.42298 0.42863 0.43022 0.43430 0.44054 0.44546 0.45134 0.45847 0.45990 0.46419 0.46972 0.47858 0.48561 0.49156 0.49686 0.49955 0.50383 0.51280 0.52176 0.53023 0.53118 0.54464 0.55479 0.55848 0.57256 0.57830 0.58739 0.58918 0.60185 0.60283 0.61386 0.61722 0.62013 0.62451 0.62808 0.63716 0.64042 0.64567 0.66160 0.66564 0.66892 0.67617 0.68585 0.71096 0.72282 0.73750 0.74222 0.74372 0.75753 0.76781 0.79803 0.81750 0.83782 0.85549 0.88637 0.89530 0.89933 0.90655 0.91429 0.91685 0.92179 0.92347 0.92965 0.94689 0.95744 0.96097 0.96635 0.98581 0.99406 1.00223 1.00888 1.02295 1.02621 1.03818 1.05158 1.05936 1.06368 1.07507 1.09075 1.10203 1.10647 1.11860 1.12045 1.13920 1.15107 1.15500 1.15859 1.16351 1.17319 1.19107 1.19473 1.19847 1.21833 1.23010 1.23379 1.25064 1.26133 1.27193 1.30286 1.31710 1.32682 1.33996 1.36349 1.39027 1.39746 1.40840 1.42816 1.44669 1.49193 1.50649 1.52835 1.53364 1.58924 1.82569 22.30599 22.34332 22.39435 22.51676 22.54264 22.55253 22.55886 22.56153 22.56428 22.58745 22.60532 22.60637 22.64752 22.65392 22.67318 22.67728 22.68417 22.68741 22.69058 22.69629 22.71462 22.71665 22.73173 22.78113 22.78583 22.79121 31.57041 41.58041 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 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 C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.464514 -0.099914 -0.100419 0.034103 -0.376946 -0.074570 -0.760049 0.328079 0.418210 -0.567005 -0.639146 -0.731432 -0.381785 -0.402959 -0.409792 -0.406895 0.506160 -0.247183 -0.258435 -0.247120 -0.234271 -0.435337 -0.400159 -0.239276 -0.246901 -0.230358 -0.235755 -0.245313 0.201630 0.218080 0.242703 0.219247 0.224721 0.221513 0.245372 0.208128 0.223751 0.216760 0.218295 0.191913 0.219766 0.220365 0.240435 0.344033 0.261588 0.241737 0.269514 0.221668 0.224773 0.227697 0.226478 0.224762 0.232801 0.232753 0.229499 0.229052 0.222324 0.221737 0.225887 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 28 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 C C C -0.120481 -0.099914 0.101211 0.034103 0.083837 0.144677 -0.068443 0.328079 0.418210 -0.135126 -0.012178 -0.050866 -0.120197 -0.161223 -0.140278 -0.185227 0.506160 -0.022410 -0.030738 -0.020642 -0.009508 -0.202536 -0.167406 -0.009777 -0.017850 -0.008034 -0.014018 -0.019426 0.00000 -6.95498902e-01 3.71278697e-01 1.07015390e-01 3.34135601e+02 1.24244451e+00 2.74409134e+02 -1.47821601e+01 -1.45855259e+00 2.43184796e+02 -7.3876 -5.1937 -0.0005 0.0002 0.0006 2.1784 11.3752 20.7895 21.8866 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.3011 20.7512 21.6285 28.1977 45.7117 46.9415 55.9181 63.8749 75.8656 90.9634 99.1112 117.9616 164.1080 172.4445 198.6043 213.3670 228.9710 235.5194 237.6548 248.2728 262.7157 271.2576 281.7759 285.9523 302.7812 329.9118 354.5388 363.8925 370.7210 402.4521 403.3395 403.9374 414.5475 422.8674 443.8438 464.8668 504.5532 512.8244 532.5014 552.4078 593.6978 616.0489 617.2695 618.0507 629.6640 635.9692 698.0491 704.6877 705.3587 710.4143 749.2984 759.7255 767.7008 783.3901 823.4969 849.8877 851.2660 854.2984 857.8230 865.0992 884.2055 894.7977 903.7763 915.5820 920.1830 926.3765 941.3821 952.1448 974.4615 975.7386 980.6558 981.7550 988.9633 989.9413 991.5499 992.3746 995.3434 998.5960 1026.6508 1029.7146 1031.9284 1040.8348 1047.0201 1061.3258 1084.8608 1090.1277 1090.8595 1098.6516 1118.0668 1123.2149 1132.4403 1149.6118 1165.5705 1170.8212 1172.7477 1173.5334 1186.1854 1193.7981 1197.9961 1199.6623 1210.6777 1214.9681 1216.3782 1260.0381 1284.1007 1287.7647 1296.2386 1313.3801 1314.9948 1321.4768 1327.4484 1332.7403 1354.4910 1363.8033 1374.0950 1375.4763 1379.3794 1381.4394 1383.9499 1429.4143 1433.9619 1436.8591 1439.5976 1461.1936 1466.9823 1468.6951 1473.2895 1476.3030 1477.7246 1479.6583 1479.9352 1483.5891 1487.7324 1490.6103 1586.7431 1589.2585 1591.8685 1606.7402 1610.9642 1613.5161 2862.5628 2904.2310 2976.7989 2979.4639 2987.6722 2989.6137 2990.5412 3013.8603 3049.8483 3066.7166 3069.8373 3074.5794 3079.2902 3087.3544 3091.6010 3111.6221 3115.1322 3120.2217 3122.6050 3128.0511 3130.0175 3132.2026 3140.8652 3140.9619 3148.5414 3151.8516 3157.4879 3160.1714 3165.1888 3167.2647 3546.3803 4.6916 4.3711 4.1015 3.9848 3.8452 3.6459 3.6443 4.4343 4.2994 3.5954 2.8065 4.3306 3.4479 1.9035 1.4002 1.2079 3.3744 3.6671 3.2308 1.8373 1.7917 3.1326 4.1296 3.5147 3.0102 3.7399 2.8134 2.4334 1.3534 2.8232 2.8178 2.6002 2.3850 2.4567 3.1984 3.4230 3.3164 3.3681 2.7572 3.5992 4.3999 6.2935 6.4039 6.3156 4.8849 4.3406 4.6667 1.7524 1.7579 1.7114 1.8815 1.8898 2.0625 3.4964 3.0303 1.6302 1.3454 1.6365 1.2812 2.2123 2.0987 1.5755 1.9103 1.5039 1.5920 1.5826 2.3182 2.3850 1.3945 1.4231 1.8722 1.6970 5.2444 5.9755 3.1809 1.3283 1.3433 1.3542 2.1872 2.3138 2.1904 1.6008 2.0885 2.1288 1.6179 1.6111 1.6122 1.7100 1.6804 2.1949 2.1469 2.2307 2.9806 1.0568 1.0549 1.0571 1.1148 1.3033 1.1506 2.2230 2.1336 1.8805 1.8328 1.6274 1.3883 1.5519 1.3908 1.3478 1.3393 1.3411 1.3942 1.2697 1.3228 1.2829 2.0307 3.3897 3.0035 3.1281 1.6401 2.2070 2.2348 1.1593 2.1543 1.0580 1.0724 1.0829 1.0741 1.0774 1.7215 2.1433 1.2531 1.9551 1.0803 1.0543 5.9580 6.0551 6.0296 6.0810 6.1126 6.1724 1.0563 1.0698 1.0810 1.0356 1.0381 1.0594 1.0803 1.0730 1.1024 1.0951 1.0946 1.0991 1.0992 1.0993 1.0997 1.0867 1.0866 1.0846 1.0846 1.0869 1.0910 1.0886 1.0926 1.0958 1.0927 1.0944 1.0948 1.1014 1.1007 1.0995 1.0658 0.0003 0.0011 0.0011 0.0019 0.0047 0.0047 0.0067 0.0107 0.0146 0.0175 0.0162 0.0355 0.0547 0.0334 0.0325 0.0324 0.1042 0.1198 0.1075 0.0667 0.0729 0.1358 0.1932 0.1693 0.1626 0.2398 0.2084 0.1899 0.1096 0.2694 0.2701 0.2500 0.2415 0.2588 0.3712 0.4358 0.4974 0.5219 0.4606 0.6471 0.9137 1.4073 1.4376 1.4214 1.1411 1.0344 1.3398 0.5127 0.5153 0.5089 0.6224 0.6427 0.7162 1.2642 1.2107 0.6938 0.5744 0.7037 0.5555 0.9755 0.9667 0.7432 0.9194 0.7428 0.7942 0.8002 1.2104 1.2739 0.7802 0.7983 1.0608 0.9637 3.0221 3.4502 1.8426 0.7707 0.7841 0.7956 1.3583 1.4455 1.3743 1.0218 1.3490 1.4128 1.1219 1.1281 1.1303 1.2161 1.2376 1.6315 1.6222 1.7370 2.3858 0.8536 0.8548 0.8577 0.9242 1.0944 0.9730 1.8850 1.8426 1.6355 1.5978 1.5223 1.3487 1.5163 1.3769 1.3698 1.3645 1.3798 1.4475 1.3287 1.4298 1.4058 2.2591 3.7785 3.3670 3.5171 1.8508 2.6569 2.7075 1.4102 2.6305 1.3309 1.3597 1.3763 1.3736 1.3834 2.2149 2.7648 1.6171 2.5354 1.4087 1.3801 8.8381 9.0107 9.0023 9.2494 9.3464 9.4678 5.0997 5.3164 5.6441 5.4167 5.4595 5.5789 5.6924 5.7423 6.0414 6.0678 6.0776 6.1217 6.1407 6.1734 6.1930 6.1994 6.2124 6.2216 6.2311 6.2660 6.2972 6.2923 6.3506 6.3697 6.3819 6.4058 6.4311 6.4808 6.4971 6.4985 7.8974 0.0216 0.0416 0.0289 0.0459 0.2361 0.1584 0.1504 0.4881 0.0180 0.2219 0.2568 0.3679 0.5133 0.5772 0.4701 0.0811 0.3870 5.4526 0.5470 0.2217 9.2139 8.8344 2.9850 7.8412 1.6936 6.7253 5.4584 2.8076 109.3207 1.1413 0.0402 8.0945 17.5478 15.0056 1.4873 4.5990 3.9278 5.4298 15.8884 5.1246 4.6700 0.3698 0.2369 0.1751 30.4271 17.5646 1.6910 50.0165 65.6745 51.5966 29.3290 38.6455 41.3098 15.5164 5.3857 1.5558 1.4991 1.5907 0.9410 7.8289 5.7982 10.9978 11.0855 2.7490 6.6110 22.4525 29.6714 2.4179 0.5842 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