Gaussian 09 GINC-KIMIK2063 CBGUSER 000262141 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 306.2521999999998 0 1 AuxInfo=1/0/N:25,23,24,21,22,6,7,17,18,15,16,8,12,10,11,5,9,3,4,20,19,14,13,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,20.3,21.3,22.3/rA:54ONCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s2s4;s2s8;s2;s11;s1s12;s13;s14;s14;s15;s16;s17s18;s19;s20;s20;s21;s22;s23s24;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s1;s15;s16;s17;s18;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20480.inp" -scrdir="/scratch/" chk=000262141.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 000262141 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 14 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 13 45 9 10 11 5 6 8 26 5 7 9 27 28 29 7 30 31 32 33 10 34 35 36 37 38 39 12 40 41 13 42 43 14 44 15 16 17 46 18 47 19 48 19 49 20 21 22 23 50 24 51 25 52 25 53 54 1.4472 0.9757 1.5009 1.4993 1.5027 1.5432 1.5507 1.5422 1.1124 1.5435 1.5482 1.5453 1.1133 1.0996 1.1032 1.5408 1.1019 1.1018 1.1007 1.1039 1.5397 1.107 1.109 1.1117 1.1132 1.1134 1.1124 1.5366 1.1115 1.112 1.5366 1.1092 1.1087 1.5127 1.1147 1.402 1.4017 1.3962 1.0883 1.3955 1.0926 1.404 1.089 1.404 1.0892 1.4798 1.404 1.4041 1.3972 1.0885 1.3971 1.0891 1.3986 1.0887 1.3987 1.0888 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 9 9 10 5 5 5 6 6 8 5 5 5 7 7 9 3 3 3 4 4 28 3 3 3 7 7 30 4 4 4 6 6 32 3 3 3 10 10 34 2 2 2 4 4 36 2 2 2 8 8 38 2 2 2 12 12 40 11 11 11 13 13 42 1 1 1 12 12 14 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 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 45 10 11 11 6 8 26 8 26 26 7 9 27 9 27 27 4 28 29 28 29 29 7 30 31 30 31 31 6 32 33 32 33 33 10 34 35 34 35 35 4 36 37 36 37 37 8 38 39 38 39 39 12 40 41 40 41 41 13 42 43 42 43 43 12 14 44 14 44 44 15 16 16 17 46 46 18 47 47 19 48 48 19 49 49 18 20 20 21 22 22 23 50 50 24 51 51 25 52 52 25 53 53 24 54 54 110.3961 111.9614 109.8673 111.1844 103.9836 113.0905 110.0842 111.9171 109.6467 108.0697 105.1015 112.4529 109.9371 112.1845 110.0524 107.1339 104.4982 112.6794 110.2514 112.8507 110.254 106.3685 106.7651 111.4245 110.3505 110.8882 110.8306 106.6362 106.8633 110.7798 110.8741 111.0753 110.4151 106.881 116.0529 109.0745 108.9529 107.8103 108.4416 106.0522 112.4871 112.5283 107.7161 109.121 108.0671 106.6504 111.0894 109.7244 112.2916 107.8361 109.7654 105.9119 108.5615 113.362 108.7378 110.1871 109.3011 106.6146 112.0752 109.2377 110.497 110.1437 109.7361 104.9083 108.9229 104.967 107.0808 112.6586 111.4612 111.3607 119.8456 120.3171 119.8366 120.0434 120.351 119.6048 120.1644 119.1687 120.6584 120.1999 119.993 119.8035 120.1171 119.9954 119.8871 119.6344 120.1607 120.2045 120.1755 120.1052 119.7193 119.9929 119.8731 120.1326 119.9929 119.8466 120.1592 120.2017 119.8465 119.9517 120.2029 119.8339 119.9632 119.8899 120.0594 120.0507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 45 45 45 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 6 6 6 8 8 8 26 26 26 5 5 5 8 8 8 26 26 26 5 5 5 6 6 6 26 26 26 7 7 7 9 9 9 27 27 27 5 5 5 9 9 9 27 27 27 5 5 5 7 7 7 27 27 27 3 3 3 30 30 30 31 31 31 3 3 3 34 34 34 35 35 35 2 2 2 40 40 40 41 41 41 11 11 11 42 42 42 43 43 43 1 1 12 12 44 44 13 13 16 16 13 13 15 15 14 14 46 46 14 14 47 47 15 15 48 48 16 16 49 49 17 17 18 18 19 19 22 22 19 19 21 21 20 20 50 50 20 20 51 51 21 21 52 52 22 22 53 53 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 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 25 25 25 25 12 14 44 4 36 37 4 36 37 8 38 39 8 38 39 12 40 41 12 40 41 4 28 29 4 28 29 4 28 29 7 30 31 7 30 31 7 30 31 10 34 35 10 34 35 10 34 35 3 28 29 3 28 29 3 28 29 6 32 33 6 32 33 6 32 33 2 36 37 2 36 37 2 36 37 4 32 33 4 32 33 4 32 33 2 38 39 2 38 39 2 38 39 13 42 43 13 42 43 13 42 43 1 14 44 1 14 44 1 14 44 15 16 15 16 15 16 17 46 17 46 18 47 18 47 19 48 19 48 19 49 19 49 18 20 18 20 17 20 17 20 21 22 21 22 23 50 23 50 24 51 24 51 25 52 25 52 25 53 25 53 24 54 24 54 23 54 23 54 -55.5187 -176.3958 65.1426 68.732 -55.0139 -172.2818 -167.2111 69.043 -48.2249 -92.3612 148.4942 30.9937 144.3218 25.1771 -92.3233 158.3228 -78.8862 39.5009 -77.1697 45.6213 164.0084 35.6965 158.5693 -82.7627 -85.9269 36.9458 155.6139 153.0819 -84.0453 34.6227 -25.0704 -146.2836 95.4506 97.3306 -23.8826 -142.1483 -142.7591 96.0278 -22.238 20.3844 -101.5728 143.0806 -96.6605 141.3823 26.0357 142.5099 20.5527 -94.7939 -32.8312 -155.5925 85.6262 89.4918 -33.2695 -152.0508 -151.234 86.0047 -32.7765 17.1501 -103.9758 137.5273 -105.3464 133.5277 15.0308 135.4752 14.3493 -104.1476 -64.2074 61.4118 177.0119 54.0186 179.6378 -64.7621 174.8959 -59.485 56.1151 4.951 125.8891 -115.7195 126.5044 -112.5575 5.8339 -115.2622 5.6758 124.0673 60.3009 -179.429 -64.49 -177.0747 -56.8046 58.1344 -62.6635 57.6066 172.5456 -170.8791 -48.5266 66.3938 64.4309 -173.2167 -58.2962 -52.4126 69.9398 -175.1397 174.1922 -69.7698 56.2613 52.3568 168.3949 -65.5741 -62.6506 53.3874 179.4185 -148.2709 32.0189 93.3463 -86.364 -32.7389 147.5509 -179.0111 1.3203 0.7006 -178.968 179.4354 -1.6142 -0.2748 178.6755 -0.5563 -179.854 179.1148 -0.1829 -0.2955 179.9652 -179.23 1.0306 -0.0136 -179.7868 179.2854 -0.4878 0.4398 -179.7872 -179.8206 -0.0475 -57.3325 122.6655 122.8956 -57.1064 -179.912 -0.3243 0.09 179.6777 -179.9204 -0.3307 0.0776 179.6673 -0.1706 179.8022 -179.7572 0.2156 -0.1654 179.8119 -179.7538 0.2235 0.0832 -179.9188 -179.8896 0.1084 0.0852 -179.9128 -179.8921 0.1099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 109423 LenC2= 17265 LenP2D= 52683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.70D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00272 0.00327 0.00390 0.00426 0.00721 0.00773 0.00857 0.01006 0.01071 0.01134 0.01511 0.01727 0.01741 0.01878 0.02035 0.02049 0.02052 0.02080 0.02084 0.02088 0.02101 0.02106 0.02108 0.02112 0.02113 0.02116 0.02118 0.02136 0.02175 0.02222 0.02467 0.03386 0.03557 0.03698 0.03773 0.04237 0.04367 0.04592 0.04711 0.04748 0.04778 0.04882 0.04935 0.05096 0.05303 0.05409 0.05505 0.05522 0.05768 0.05871 0.05942 0.06312 0.06910 0.07207 0.07332 0.07375 0.07534 0.08135 0.08413 0.08496 0.08705 0.08883 0.09110 0.09178 0.09699 0.10044 0.10094 0.12189 0.12827 0.12868 0.14263 0.14714 0.15229 0.15928 0.15989 0.15991 0.15995 0.15999 0.16001 0.16006 0.16099 0.16329 0.16800 0.17699 0.18772 0.19564 0.20529 0.21666 0.22005 0.22024 0.22517 0.22702 0.23057 0.23783 0.24177 0.24487 0.24701 0.25011 0.25387 0.26307 0.26837 0.27254 0.27502 0.28288 0.28575 0.28764 0.29128 0.29667 0.31500 0.31929 0.32025 0.32074 0.32195 0.32283 0.32308 0.32379 0.32401 0.32463 0.32544 0.32653 0.32701 0.32789 0.32920 0.33266 0.33314 0.33390 0.33513 0.33651 0.33717 0.34101 0.34415 0.34592 0.34906 0.34920 0.34934 0.34961 0.34985 0.34998 0.35028 0.35137 0.37420 0.39328 0.41607 0.41636 0.42080 0.44647 0.44851 0.45029 0.45191 0.45379 0.45561 0.45903 0.46214 0.47626 0.51575 RFO step: Lambda=-8.24451651D-08. 1 2 3 0.00199530 0.00000193 0.00000000 0.00000088 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 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 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 2.79682 1.87318 2.80710 2.81482 2.81011 2.94227 2.96958 2.94096 2.09285 2.93510 2.93783 2.92860 2.09588 2.09138 2.09314 2.94867 2.08531 2.09078 2.09210 2.08839 2.92494 2.09817 2.09392 2.12279 2.09266 2.09038 2.11312 2.91652 2.11220 2.09379 2.93346 2.09747 2.09113 2.87433 2.10369 2.67443 2.67746 2.66592 2.07365 2.66130 2.06851 2.68628 2.07103 2.68933 2.07120 2.81851 2.68876 2.68887 2.66685 2.07132 2.66648 2.07096 2.67282 2.07109 2.67285 2.07101 2.07047 1.89136 1.95480 1.97446 1.96829 1.81785 1.96807 1.92285 1.97125 1.91403 1.87003 1.78865 1.99885 1.92732 1.96274 1.93893 1.84953 1.82634 1.97536 1.91539 1.97668 1.89972 1.86948 1.86533 1.91630 1.93784 1.92468 1.94040 1.87976 1.84344 1.91106 1.94892 1.92942 1.95328 1.87811 2.02008 1.90998 1.89126 1.86907 1.90455 1.86283 2.00490 1.93586 1.88045 1.89201 1.87669 1.86836 2.00127 1.89926 1.91124 1.88677 1.91052 1.84846 1.94919 1.95768 1.88395 1.91282 1.89497 1.86192 1.98464 1.87724 1.93147 1.90699 1.88993 1.87020 1.91633 1.85978 1.91239 1.97427 1.89460 1.90586 2.11473 2.10006 2.06808 2.10956 2.08888 2.08454 2.10588 2.07509 2.10197 2.11222 2.08374 2.08649 2.11655 2.08210 2.08423 2.05404 2.11527 2.11383 2.11317 2.11040 2.05961 2.11241 2.08533 2.08499 2.11265 2.08555 2.08452 2.09959 2.08911 2.09444 2.09949 2.08898 2.09466 2.08262 2.10016 2.10041 -0.85457 -2.99860 1.22474 1.23427 -0.91856 -2.95817 -2.80094 1.32941 -0.71020 -1.55960 2.60857 0.59556 2.47238 0.35736 -1.65566 2.69737 -1.43061 0.61560 -1.34480 0.81040 2.85661 0.56460 2.72469 -1.47127 -1.57880 0.58129 2.66851 2.61609 -1.50700 0.58022 -0.19788 -2.28544 1.92103 1.94344 -0.14413 -2.22084 -2.25546 1.94017 -0.13655 0.64426 -1.46881 2.78934 -1.41085 2.75926 0.73422 2.76282 0.64975 -1.37529 -0.71391 -2.87315 1.33275 1.41672 -0.74253 -2.81982 -2.78054 1.34340 -0.73388 0.58251 -1.49534 2.70963 -1.57249 2.63285 0.55464 2.64092 0.56307 -1.51514 -1.06207 1.11398 3.12829 0.97062 -3.13651 -1.12220 3.09218 -1.01496 0.99935 -0.23989 1.82574 -2.36420 1.84226 -2.37529 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-0.00019 -0.00012 -0.00007 0.00068 0.00067 0.00056 0.00060 0.00058 0.00047 0.00075 0.00074 0.00063 0.00033 0.00021 0.00007 0.00058 0.00046 0.00032 0.00049 0.00037 0.00023 -0.00080 -0.00095 -0.00085 -0.00095 -0.00110 -0.00100 -0.00094 -0.00109 -0.00099 0.00039 0.00036 0.00017 0.00036 0.00033 0.00014 0.00024 0.00021 0.00002 0.00003 -0.00005 0.00011 0.00000 -0.00007 0.00009 0.00017 0.00010 0.00026 0.00055 0.00051 0.00057 0.00049 0.00045 0.00051 0.00036 0.00032 0.00038 -0.00062 -0.00032 -0.00067 -0.00037 -0.00057 -0.00027 0.00015 0.00002 -0.00014 -0.00027 -0.00014 -0.00005 0.00015 0.00025 0.00004 0.00009 0.00017 0.00022 -0.00006 0.00004 -0.00015 -0.00005 0.00006 -0.00013 0.00001 -0.00018 -0.00005 0.00014 -0.00015 0.00004 0.00027 0.00026 0.00007 0.00007 0.00000 -0.00012 0.00001 -0.00011 -0.00004 -0.00010 -0.00005 -0.00010 0.00003 0.00004 0.00015 0.00016 0.00005 0.00008 0.00011 0.00014 -0.00003 0.00000 -0.00003 -0.00001 -0.00001 -0.00004 -0.00004 -0.00007 2.79684 1.87323 2.80717 2.81485 2.81013 2.94229 2.96962 2.94090 2.09285 2.93501 2.93781 2.92862 2.09589 2.09136 2.09310 2.94872 2.08528 2.09069 2.09207 2.08841 2.92497 2.09815 2.09388 2.12285 2.09269 2.09037 2.11317 2.91655 2.11226 2.09377 2.93336 2.09746 2.09112 2.87429 2.10375 2.67441 2.67740 2.66590 2.07364 2.66124 2.06850 2.68630 2.07099 2.68937 2.07115 2.81866 2.68878 2.68890 2.66682 2.07128 2.66644 2.07091 2.67278 2.07107 2.67280 2.07099 2.07047 1.89144 1.95493 1.97399 1.96809 1.81793 1.96809 1.92268 1.97121 1.91398 1.87016 1.78869 1.99872 1.92741 1.96315 1.93881 1.84927 1.82621 1.97540 1.91549 1.97661 1.89987 1.86939 1.86530 1.91635 1.93792 1.92431 1.94053 1.87989 1.84324 1.91097 1.94911 1.92957 1.95320 1.87815 2.01996 1.91003 1.89151 1.86905 1.90444 1.86279 2.00525 1.93574 1.88040 1.89174 1.87683 1.86829 2.00140 1.89926 1.91134 1.88662 1.91051 1.84837 1.94944 1.95758 1.88394 1.91279 1.89500 1.86178 1.98433 1.87747 1.93141 1.90696 1.89008 1.87025 1.91638 1.85967 1.91244 1.97437 1.89440 1.90596 2.11468 2.10006 2.06812 2.10956 2.08880 2.08462 2.10586 2.07510 2.10198 2.11218 2.08381 2.08645 2.11655 2.08213 2.08419 2.05404 2.11526 2.11384 2.11315 2.11041 2.05962 2.11240 2.08529 2.08504 2.11264 2.08553 2.08454 2.09958 2.08917 2.09439 2.09947 2.08905 2.09461 2.08267 2.10013 2.10039 -0.85507 -2.99919 1.22407 1.23350 -0.91914 -2.95857 -2.80230 1.32825 -0.71119 -1.55924 2.60904 0.59608 2.47346 0.35856 -1.65441 2.69789 -1.43002 0.61595 -1.34471 0.81057 2.85654 0.56433 2.72429 -1.47169 -1.57909 0.58087 2.66807 2.61573 -1.50750 0.57971 -0.19724 -2.28437 1.92184 1.94414 -0.14300 -2.21996 -2.25464 1.94141 -0.13555 0.64400 -1.46900 2.78904 -1.41122 2.75897 0.73382 2.76245 0.64945 -1.37570 -0.71417 -2.87335 1.33260 1.41689 -0.74228 -2.81951 -2.78073 1.34328 -0.73395 0.58319 -1.49467 2.71019 -1.57189 2.63343 0.55511 2.64167 0.56381 -1.51451 -1.06174 1.11419 3.12836 0.97120 -3.13605 -1.12188 3.09266 -1.01459 0.99958 -0.24068 1.82480 -2.36504 1.84131 -2.37640 -0.28305 -2.35811 -0.29263 1.80071 0.80006 2.92188 -1.35570 2.93496 -1.22640 0.77920 -1.33814 0.78368 2.78928 -3.12945 -1.01552 1.02218 0.97332 3.08726 -1.15823 -1.05407 1.05987 3.09756 3.01645 -1.19191 0.92627 0.91909 2.99392 -1.17109 -1.11248 0.96235 3.08053 -2.43775 0.73159 1.73810 -1.37574 -0.37355 2.79579 -3.10440 0.05931 0.00994 -3.10954 3.10685 -0.05880 -0.00772 3.10981 -0.00402 -3.10407 3.11551 0.01546 -0.00045 -3.11524 -3.11762 0.05079 -0.00418 -3.13616 3.09582 -0.03617 0.00640 3.13839 3.12114 -0.03004 -0.58668 2.55571 2.56485 -0.57595 -3.14120 -0.03232 -0.00039 3.10850 3.13914 -0.03571 -0.00168 3.10666 0.00201 3.13301 -3.10688 0.02412 0.00214 3.13240 -3.10622 0.02404 -0.00155 3.14055 -3.13252 0.00958 -0.00050 3.14059 -3.13072 0.01037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000010 0.009848 0.001996 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.053003e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 13 45 9 10 11 5 6 8 26 5 7 9 27 28 29 7 30 31 32 33 10 34 35 36 37 38 39 12 40 41 13 42 43 14 44 15 16 17 46 18 47 19 48 19 49 20 21 22 23 50 24 51 25 52 25 53 54 1.48 0.9912 1.4855 1.4895 1.487 1.557 1.5714 1.5563 1.1075 1.5532 1.5546 1.5497 1.1091 1.1067 1.1076 1.5604 1.1035 1.1064 1.1071 1.1051 1.5478 1.1103 1.1081 1.1233 1.1074 1.1062 1.1182 1.5434 1.1177 1.108 1.5523 1.1099 1.1066 1.521 1.1132 1.4152 1.4168 1.4107 1.0973 1.4083 1.0946 1.4215 1.0959 1.4231 1.096 1.4915 1.4228 1.4229 1.4112 1.0961 1.411 1.0959 1.4144 1.096 1.4144 1.0959 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 9 9 10 5 5 5 6 6 8 5 5 5 7 7 9 3 3 3 4 4 28 3 3 3 7 7 30 4 4 4 6 6 32 3 3 3 10 10 34 2 2 2 4 4 36 2 2 2 8 8 38 2 2 2 12 12 40 11 11 11 13 13 42 1 1 1 12 12 14 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 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 45 10 11 11 6 8 26 8 26 26 7 9 27 9 27 27 4 28 29 28 29 29 7 30 31 30 31 31 6 32 33 32 33 33 10 34 35 34 35 35 4 36 37 36 37 37 8 38 39 38 39 39 12 40 41 40 41 41 13 42 43 42 43 43 12 14 44 14 44 44 15 16 16 17 46 46 18 47 47 19 48 48 19 49 49 18 20 20 21 22 22 23 50 50 24 51 51 25 52 52 25 53 53 24 54 54 108.3672 112.0021 113.1283 112.7749 104.155 112.7623 110.1709 112.9443 109.6659 107.1446 102.4819 114.5256 110.4273 112.457 111.0927 105.9704 104.6414 113.1796 109.7436 113.2554 108.8462 107.1132 106.8757 109.7957 111.0303 110.2759 111.1768 107.7021 105.6215 109.4956 111.6648 110.5474 111.915 107.6076 115.7422 109.434 108.3614 107.09 109.1227 106.7325 114.8723 110.9164 107.7418 108.4041 107.5265 107.049 114.6642 108.8196 109.5061 108.1039 109.4645 105.9088 111.6804 112.1668 107.9424 109.5968 108.5739 106.6801 113.7116 107.558 110.6651 109.2623 108.2853 107.1545 109.7974 106.5575 109.572 113.1175 108.5523 109.1975 121.165 120.3245 118.4923 120.8687 119.684 119.4352 120.6578 118.8938 120.4339 121.0212 119.3897 119.5468 121.2694 119.2954 119.4177 117.6876 121.1963 121.1137 121.076 120.9171 118.0069 121.0324 119.4804 119.4611 121.0458 119.4933 119.4339 120.2978 119.6969 120.0025 120.2919 119.6897 120.0152 119.3251 120.3303 120.3446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 45 45 45 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 6 6 6 8 8 8 26 26 26 5 5 5 8 8 8 26 26 26 5 5 5 6 6 6 26 26 26 7 7 7 9 9 9 27 27 27 5 5 5 9 9 9 27 27 27 5 5 5 7 7 7 27 27 27 3 3 3 30 30 30 31 31 31 3 3 3 34 34 34 35 35 35 2 2 2 40 40 40 41 41 41 11 11 11 42 42 42 43 43 43 1 1 12 12 44 44 13 13 16 16 13 13 15 15 14 14 46 46 14 14 47 47 15 15 48 48 16 16 49 49 17 17 18 18 19 19 22 22 19 19 21 21 20 20 50 50 20 20 51 51 21 21 52 52 22 22 53 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 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 25 25 25 12 14 44 4 36 37 4 36 37 8 38 39 8 38 39 12 40 41 12 40 41 4 28 29 4 28 29 4 28 29 7 30 31 7 30 31 7 30 31 10 34 35 10 34 35 10 34 35 3 28 29 3 28 29 3 28 29 6 32 33 6 32 33 6 32 33 2 36 37 2 36 37 2 36 37 4 32 33 4 32 33 4 32 33 2 38 39 2 38 39 2 38 39 13 42 43 13 42 43 13 42 43 1 14 44 1 14 44 1 14 44 15 16 15 16 15 16 17 46 17 46 18 47 18 47 19 48 19 48 19 49 19 49 18 20 18 20 17 20 17 20 21 22 21 22 23 50 23 50 24 51 24 51 25 52 25 52 25 53 25 53 24 54 24 54 23 54 23 -48.9632 -171.8072 70.1722 70.7186 -52.6297 -169.4906 -160.4821 76.1696 -40.6913 -89.3585 149.4603 34.1228 141.6567 20.4755 -94.862 154.548 -81.9679 35.2711 -77.0515 46.4326 163.6716 32.349 156.1134 -84.2978 -90.4587 33.3057 152.8945 149.8909 -86.3446 33.2441 -11.3378 -130.9462 110.0667 111.3506 -8.2578 -127.2449 -129.2281 111.1635 -7.8236 36.9135 -84.1564 159.8175 -80.836 158.094 42.0679 158.2978 37.2278 -78.7983 -40.9038 -164.6195 76.3608 81.1718 -42.5439 -161.5636 -159.3131 76.9712 -42.0485 33.3752 -85.6767 155.2505 -90.097 150.8511 31.7783 151.3136 32.2617 -86.8111 -60.8523 63.8262 179.2376 55.6126 -179.7089 -64.2975 177.1686 -58.1529 57.2585 -13.7444 104.6074 -135.4584 105.5539 -136.0942 -16.1601 -135.0561 -16.7042 103.2299 45.8177 167.3907 -77.6858 168.1404 -70.2866 44.6369 -76.6839 44.889 159.8125 -179.306 -58.1822 58.5601 55.7673 176.8911 -66.3666 -60.4036 60.7202 177.4625 172.7983 -68.3207 53.0388 52.632 171.5131 -67.1275 -63.7611 55.1199 176.4794 -139.6375 41.9354 99.6243 -78.8028 -21.3705 160.2023 -177.8776 3.3971 0.5776 -178.1476 178.0176 -3.3662 -0.4511 178.1651 -0.2323 -177.8556 178.4961 0.8728 -0.0229 -178.4923 -178.6177 2.9129 -0.2425 -179.6815 177.377 -2.062 0.3692 179.8088 178.8368 -1.7236 -33.6293 146.4167 146.9509 -33.0031 -179.9778 -1.845 -0.0225 178.1103 179.8616 -2.0401 -0.0938 178.0046 0.1133 179.506 -178.0199 1.3728 0.12 179.4686 -177.9795 1.3691 -0.0874 179.9402 -179.4782 0.5494 -0.0279 179.9445 -179.3744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.2521999999998 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5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1.4554 -1.0578 0.7277 1.9408 -144.5938 -146.3366 -147.7438 5.7886 3.4703 -0.9727 1.6310 -0.1118 -1.5191 5.7886 3.4703 -0.9727 -145.5255 -6.8796 11.9095 -7.0794 -20.7222 -21.7185 -1.1022 10.3932 3.1254 9.5818 -16257.7921 -2213.8330 -947.0988 91.8769 60.3477 327.7532 -20.6369 -181.2138 -24.0543 -3064.3797 -3111.5181 -550.0838 -48.2984 -58.9584 -8.4026 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2521999999998 AuxInfo=1/0/N:25,23,24,21,22,6,7,17,18,15,16,8,12,10,11,5,9,3,4,20,19,14,13,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,20.3,21.3,22.3/rA:54ONCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s2s4;s2s8;s2;s11;s1s12;s13;s14;s14;s15;s16;s17s18;s19;s20;s20;s21;s22;s23s24;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s1;s15;s16;s17;s18;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4290377 0.0782908 0.0723848 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= 287 288 289 289 289 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 109423 LenC2= 17252 LenP2D= 52581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.59D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 287 288 289 289 289 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1021.93378975661 -1022.06315249287 -0.129362736256 -1022.37692321476 -0.313770721893 -1022.38766604998 -0.010742835221 -1022.39450844575 -0.006842395765 -1022.39540016393 -0.000891718180 -1022.39547173696 -0.000071573033 -1022.39548254528 -0.000010808318 -1022.39548696852 -0.000004423246 -1022.39549591945 -0.000008950932 -1022.39549365327 0.000002266182 -1022.39549644734 -0.000002794070 -1022.39549646090 -0.000000013561 -1022.39549646184 -0.000000000937 -1022.39549646203 -0.000000000184 -1022.39549646200 0.000000000026 -1022.39549646 16 1.017795450907e+03 -6.507182454534e+03 2.401819204607e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 402653184 MDV= 402458051 LenX= 402458051 LenY= 402362746 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. 5.72602768e-01 -4.16167941e-01 2.86283320e-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 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 -0.012390105 0.014846028 -0.012580443 -0.013072028 -0.011717255 0.013926864 0.006579385 -0.002095482 -0.006990851 -0.002296102 -0.004941967 0.010319220 0.005851760 -0.003036014 -0.001383631 0.005423160 0.002115609 -0.004284309 0.001116587 0.005926386 0.007004580 -0.007195065 0.000361844 -0.008948321 0.005656397 0.008620402 -0.000831667 0.001638233 0.007757890 -0.004825310 0.011282007 0.005209692 -0.004844105 0.000908061 -0.002820503 0.002430061 0.000066929 0.003655001 -0.002622155 0.008695602 0.004045098 0.008850860 0.001840028 -0.001089457 0.003097584 0.004267930 0.005379378 -0.009038168 0.000401784 -0.005588364 0.004748775 -0.001884166 0.003338161 -0.004038498 -0.008834928 -0.005540958 -0.000755578 0.008633264 0.005216132 0.001237616 0.002862914 -0.004092490 0.003675023 -0.001394113 0.005349820 -0.003597012 -0.000037065 -0.010376876 0.001752844 -0.008677566 0.005383042 -0.002835629 -0.009190749 -0.005318404 -0.001121330 -0.001765169 0.001781138 0.001786038 -0.003168696 0.000844802 -0.001704312 -0.001892021 -0.003268678 0.000564517 0.003158003 -0.000010477 0.000167797 -0.000340916 0.000713793 -0.002319365 0.003378372 -0.001085704 -0.000090077 0.003001303 -0.000765605 0.001843274 -0.001705967 -0.000709062 0.001030553 -0.001963431 -0.001947709 -0.001315409 -0.001517740 -0.001343730 0.000549656 -0.003753879 -0.003929535 -0.001152261 -0.000197512 -0.000553966 -0.003669855 0.003480458 -0.000288717 0.003827342 -0.001876326 -0.000500927 0.002877985 -0.000315203 -0.002599675 -0.000768193 0.001724944 -0.000485282 -0.002753617 0.000762325 -0.000499677 0.004894010 -0.003920527 0.001020240 0.001901034 0.000993150 -0.008830577 0.001386951 0.011131483 0.005839768 0.000128644 0.003117980 0.000724045 0.004991051 0.000531529 0.001009849 0.000283921 -0.002654713 -0.002382825 0.003127767 -0.002641896 -0.000553873 -0.003575031 0.004603701 -0.001782544 0.000681786 0.000703210 0.004483593 0.000048404 -0.000177488 -0.005082710 0.000350356 -0.004297625 0.002347262 -0.000873236 -0.004649499 -0.002729928 -0.000566149 0.014846028 0.004782775 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1022.40895231170 -1022.40897971202 -0.000027400327 -1022.40897945068 0.000000261344 -1022.40897980697 -0.000000356292 -1022.40897982169 -0.000000014718 -1022.40897982536 -0.000000003672 -1022.40897982556 -0.000000000204 -1022.40897982551 0.000000000050 -1022.40897983 8 1.016949381474e+03 -6.482450658424e+03 2.389863947356e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 402653184 MDV= 402458051 LenX= 402458051 LenY= 402362746 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 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 -18.757705 -13.982275 -9.955782 -9.918538 -9.915968 -9.914436 -9.911625 -9.910350 -9.910221 -9.905942 -9.905669 -9.905128 -9.904783 -9.904005 -9.903575 -9.903520 -9.902065 -9.899223 -9.896551 -9.892013 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0.170402 0.175887 0.180617 0.184676 0.189436 0.192279 0.194195 0.198555 0.202252 0.204177 0.211458 0.215532 0.218301 0.222976 0.228018 0.229725 0.234507 0.241616 0.252673 0.256741 0.264715 0.266070 0.269047 0.272694 0.276253 0.281765 0.284399 0.291901 0.300564 0.303621 0.311220 0.313999 0.320171 0.324987 0.328554 0.333375 0.336240 0.339975 0.343646 0.346075 0.350645 0.354749 0.355827 0.358919 0.369372 0.372269 0.374340 0.376029 0.382533 0.386462 0.391113 0.394155 0.395500 0.398024 0.405480 0.406213 0.415022 0.420106 0.424526 0.431338 0.436575 0.441443 0.446128 0.449244 0.453728 0.456426 0.461581 0.464898 0.467676 0.471612 0.478894 0.482259 0.496093 0.498922 0.503953 0.507903 0.520802 0.523238 0.537108 0.551798 0.556465 0.562394 0.574590 0.582228 0.583293 0.599359 0.606581 0.618428 0.621441 0.636117 0.641656 0.645822 0.646921 0.659050 0.666201 0.671983 0.702791 0.712575 0.720321 0.726394 0.775208 0.787443 0.804257 0.814750 0.831698 0.846586 0.864359 0.874953 0.902171 0.910367 0.921363 0.928257 0.931553 0.938741 0.960331 0.968013 0.972536 0.981687 0.991328 0.995434 1.003565 1.016090 1.028868 1.038567 1.042376 1.044148 1.060764 1.063934 1.075943 1.092232 1.097207 1.107650 1.120715 1.130218 1.133138 1.143314 1.159088 1.167761 1.177010 1.184700 1.200336 1.206862 1.212321 1.220741 1.243737 1.257836 1.261890 1.287389 1.300245 1.316940 1.336883 1.344500 1.382018 1.428232 1.447267 1.485167 1.495438 1.496583 1.537369 1.643540 1.748111 22.291927 22.436331 22.473252 22.531987 22.553341 22.556470 22.557368 22.584282 22.588382 22.608199 22.630638 22.656176 22.659357 22.666116 22.673780 22.680768 22.693878 22.703874 22.711195 22.716559 22.740576 22.775511 22.802163 31.572509 41.529759 29.118176 22.049043 15.959458 15.958117 15.954436 15.954155 15.958123 15.958109 15.954339 15.955718 15.955567 15.956327 15.954354 15.954621 15.954276 15.954674 15.954159 15.954086 15.956077 15.958510 15.959564 15.957537 15.957306 15.958046 15.958112 2.509083 1.687253 1.488105 1.503952 1.337789 1.572341 1.469206 1.462607 1.576920 1.625773 1.608811 1.462762 1.506865 1.493550 1.504121 1.402731 1.467772 1.496504 1.508262 1.426673 1.371907 1.295060 1.008978 1.319658 1.294749 1.098794 1.215171 1.216131 1.197391 1.223385 1.227635 1.097633 1.294626 1.187816 1.203748 1.322701 1.200475 1.310976 1.203757 1.187028 1.144371 1.214075 1.172426 1.217908 1.115855 1.225186 1.117070 1.312971 1.318021 1.344242 1.345601 1.471919 1.404284 1.521928 1.469047 1.295175 1.314230 1.490471 1.343501 1.264973 1.199778 1.131251 1.146390 2.139067 1.296698 1.706665 1.431864 1.343666 1.403089 1.533580 1.461101 1.225354 1.612834 1.253758 1.149955 1.161279 1.100877 1.250568 1.276816 1.158567 1.259358 1.420015 1.266646 1.216205 1.237898 1.328286 1.137312 1.255637 1.209063 1.235384 1.265653 1.305708 1.178958 1.293840 1.274462 1.368017 1.253984 1.274474 1.362683 1.357344 1.408101 1.352803 1.320556 1.574051 1.362662 1.397255 1.559092 1.419256 1.117169 1.024204 1.263548 1.469137 1.394826 1.408544 1.321291 1.313433 1.379003 1.241396 1.432250 1.342188 1.527880 1.337184 1.369450 1.593255 1.484809 1.355088 1.562858 1.804050 1.450818 1.505038 1.450002 1.425487 1.411078 1.539112 1.567545 1.554742 1.515780 1.431973 1.689131 1.475214 1.804861 1.644576 1.764001 1.798098 1.745366 1.805986 1.762949 1.743780 1.834751 1.946012 1.954061 1.838470 2.084849 2.077557 1.807688 2.046239 1.768829 2.125899 1.837369 2.664583 2.141053 2.057431 1.821769 2.230526 2.389623 2.310589 1.947465 2.154118 2.248581 2.077745 2.040476 2.047024 2.051934 1.860241 1.960779 1.865654 2.103005 1.923105 2.119352 1.718585 1.938585 2.008581 1.616841 2.259685 1.751238 3.153431 2.474658 3.254514 2.261129 2.269510 2.013018 2.070195 2.109697 1.880170 2.142401 2.461684 2.009451 2.141102 2.430878 2.532966 2.471685 2.414392 2.603123 2.839668 2.695430 2.861827 2.937403 2.875365 2.821681 2.978088 2.907366 2.963223 2.931265 2.974667 2.958745 3.029056 2.982921 2.938503 2.842191 3.001335 2.980225 3.040277 3.036816 2.868247 3.066753 2.975904 2.960504 2.704318 2.812392 2.644191 2.634955 2.676496 2.691591 2.692991 2.536199 2.749607 2.643464 2.656160 2.750207 3.002721 2.667605 2.816586 2.692751 2.774184 2.873619 2.929001 2.679208 3.089269 2.907843 2.887271 2.940393 2.911430 2.893335 3.073515 2.966721 3.019857 3.911927 4.765357 57.410064 57.407587 57.415553 57.416467 57.409647 57.410199 57.410512 57.405853 57.405869 57.406338 57.401828 57.404011 57.378545 57.397252 57.396953 57.396781 57.388197 57.379893 57.372789 57.394260 57.399846 57.383159 57.380315 80.071782 105.848011 1.016949381474D+03 PT20490.200S Wed Mar 7 22:18:15 2018 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 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13230 0.85949 0.94044 0.91902 1.13853 1.06979 1.25124 0.36610 0.31467 0.46794 1.15952 0.83070 0.83619 0.80226 1.00138 1.07186 0.90235 0.19468 0.22775 0.05288 1.17435 0.81412 0.72608 0.56315 0.86831 0.85565 0.88587 0.04967 0.03732 0.08223 1.17436 0.81405 0.72589 0.56946 0.85672 0.86198 0.89007 0.04245 0.04222 0.13662 1.17430 0.81412 0.72534 0.63877 0.92063 0.89235 0.85120 0.24085 0.16933 0.06895 1.17432 0.81418 0.72804 0.61276 0.90838 0.88653 0.86172 0.24431 0.15892 0.10875 1.17430 0.81420 0.72587 0.62241 0.90586 0.88938 0.86790 0.17447 0.14826 0.12120 1.17432 0.81413 0.72747 0.63134 0.85880 0.91407 0.88409 0.06398 0.19578 0.17387 1.17438 0.81411 0.73345 0.63362 0.88348 0.89293 0.83857 0.10672 0.21462 0.14800 1.17435 0.81413 0.73181 0.64300 0.90927 0.89189 0.82331 0.14080 0.17340 0.07618 1.17435 0.81415 0.73149 0.64388 0.83551 0.88628 0.90409 0.11112 0.11575 0.15621 1.17430 0.81408 0.72781 0.62247 0.88647 0.87889 0.90002 0.11825 0.14296 0.16164 1.17441 0.81397 0.73906 0.62864 0.91343 0.77183 0.87720 0.10457 0.06902 0.15102 1.17435 0.81392 0.75732 0.38637 0.86941 0.82969 0.90817 -0.07299 0.06941 -0.21181 1.17434 0.81399 0.75031 0.53914 0.88917 0.83112 0.91545 0.15762 0.18687 0.18535 1.17435 0.81397 0.75082 0.55155 0.88533 0.83009 0.91426 0.09323 0.19342 0.16658 1.17435 0.81396 0.75016 0.55072 0.88520 0.83401 0.91174 0.12646 0.23441 0.14767 1.17436 0.81394 0.75036 0.55273 0.89432 0.82018 0.91526 0.13600 0.17300 0.18092 1.17432 0.81385 0.75467 0.43231 0.88068 0.83377 0.90684 -0.03138 0.08802 -0.18357 1.17433 0.81382 0.75586 0.42953 0.91464 0.92302 0.77975 -0.13509 -0.18833 0.21405 1.17436 0.81398 0.75254 0.53922 0.93554 0.91927 0.77354 0.17430 0.08834 0.24379 1.17436 0.81398 0.75264 0.54113 0.91381 0.94340 0.77067 0.04249 0.22510 0.23785 1.17439 0.81411 0.75565 0.50895 0.91512 0.94181 0.76406 -0.03821 0.15938 0.23362 1.17439 0.81411 0.75575 0.50916 0.93324 0.92381 0.76372 0.12242 -0.01076 0.24231 1.17439 0.81415 0.75522 0.51908 0.93079 0.92158 0.76936 0.10994 0.01648 0.23422 0.51845 0.27014 0.51673 0.26901 0.51877 0.27345 0.51755 0.26338 0.51745 0.27428 0.51936 0.25941 0.51944 0.26559 0.51454 0.26482 0.51639 0.28971 0.51325 0.28541 0.51595 0.29910 0.51606 0.26939 0.51515 0.27976 0.51559 0.28658 0.51514 0.25931 0.51511 0.29075 0.51081 0.28316 0.51262 0.26332 0.51636 0.27508 0.49639 0.16768 0.52073 0.24193 0.51234 0.21592 0.51909 0.23080 0.51870 0.23190 0.51914 0.23131 0.51854 0.22873 0.51978 0.25162 0.51963 0.25102 0.51974 0.24840 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O N 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 -0.459525 -0.079564 -0.056736 -0.113820 -0.495848 -0.497926 -0.443844 -0.437861 -0.439884 -0.378139 -0.372825 -0.426899 -0.243141 0.476154 -0.443350 -0.373605 -0.428678 -0.411056 0.330478 0.318414 -0.414878 -0.415444 -0.228882 -0.228154 -0.245199 0.211407 0.214263 0.207776 0.219064 0.208276 0.221233 0.214967 0.220640 0.193897 0.201345 0.184950 0.214553 0.205081 0.197821 0.225557 0.194143 0.206027 0.224054 0.208559 0.335937 0.237342 0.271734 0.250103 0.249396 0.249553 0.252732 0.228598 0.229343 0.231862 0.00000 -9.91444 -9.91162 -9.91035 -9.91022 -9.90594 -9.90567 -9.90513 -9.90478 -9.90400 -9.90358 -9.90352 -9.90207 -9.89922 -9.89655 -9.89201 -9.88890 -9.88223 -9.88090 -9.87740 -9.87349 -0.92538 -0.83272 -0.78712 -0.76840 -0.74863 -0.71914 -0.69265 -0.69156 -0.67672 -0.66937 -0.65759 -0.63271 -0.61762 -0.59929 -0.58612 -0.55943 -0.55659 -0.53622 -0.53155 -0.51223 -0.50764 -0.48156 -0.47312 -0.46811 -0.45682 -0.43933 -0.43634 -0.42400 -0.41519 -0.41218 -0.40495 -0.40034 -0.38998 -0.38890 -0.38267 -0.37679 -0.37479 -0.37272 -0.36658 -0.36477 -0.35383 -0.34465 -0.33432 -0.33320 -0.33208 -0.31493 -0.31136 -0.30827 -0.30652 -0.29823 -0.29580 -0.29239 -0.28899 -0.27933 -0.27768 -0.27307 -0.26729 -0.26406 -0.26026 -0.25267 -0.24542 -0.22557 -0.22368 -0.21897 -0.19796 -0.15632 -0.06026 -0.03939 -0.03292 -0.00823 0.04476 0.06739 0.07952 0.08725 0.08997 0.09328 0.09860 0.10348 0.10378 0.10862 0.11087 0.11665 0.12066 0.12445 0.12975 0.13092 0.13199 0.13453 0.13983 0.14165 0.14286 0.14532 0.15418 0.15728 0.16140 0.16465 0.16746 0.17040 0.17589 0.18062 0.18468 0.18944 0.19228 0.19420 0.19855 0.20225 0.20418 0.21146 0.21553 0.21830 0.22298 0.22802 0.22972 0.23451 0.24162 0.25267 0.25674 0.26471 0.26607 0.26905 0.27269 0.27625 0.28177 0.28440 0.29190 0.30056 0.30362 0.31122 0.31400 0.32017 0.32499 0.32855 0.33338 0.33624 0.33998 0.34365 0.34607 0.35065 0.35475 0.35583 0.35892 0.36937 0.37227 0.37434 0.37603 0.38253 0.38646 0.39111 0.39416 0.39550 0.39802 0.40548 0.40621 0.41502 0.42011 0.42453 0.43134 0.43657 0.44144 0.44613 0.44924 0.45373 0.45643 0.46158 0.46490 0.46768 0.47161 0.47889 0.48226 0.49609 0.49892 0.50395 0.50790 0.52080 0.52324 0.53711 0.55180 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0.27912 0.51510 0.28714 0.51423 0.29201 0.51441 0.28497 0.51179 0.31447 0.51796 0.27505 0.51789 0.27469 0.51378 0.29342 0.51297 0.27005 0.51650 0.29044 0.51119 0.29090 0.51327 0.26243 0.51699 0.29059 0.49020 0.17676 0.51629 0.25483 0.51275 0.22674 0.51675 0.24573 0.51673 0.24807 0.51695 0.24546 0.51671 0.24351 0.51629 0.25942 0.51622 0.25875 0.51596 0.25522 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O N 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 -0.456019 -0.080285 -0.044051 -0.105925 -0.483211 -0.461358 -0.428639 -0.462476 -0.418861 -0.366949 -0.364924 -0.437268 -0.227425 0.504368 -0.460324 -0.388185 -0.406773 -0.397732 0.351488 0.339392 -0.397944 -0.397664 -0.236252 -0.236481 -0.242925 0.200007 0.209841 0.207596 0.208331 0.219600 0.208123 0.204485 0.197760 0.193764 0.200616 0.173735 0.206988 0.207424 0.192800 0.216987 0.193064 0.197916 0.224307 0.192418 0.333044 0.228888 0.260506 0.237529 0.235202 0.237583 0.239774 0.224291 0.225024 0.228821 0.00000 5.67439587e-01 -5.07840875e-01 2.80304596e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4423 -1.2908 0.7125 2.0625 -144.4967 -151.0508 -143.7504 8.7868 5.2371 -2.8607 1.9359 -4.6182 2.6822 8.7868 5.2371 -2.8607 -125.9098 -14.6297 9.4212 1.8712 -41.9468 -36.5187 -23.1863 10.0180 8.6136 22.5983 -16164.1383 -2368.2089 -1112.0859 225.2872 148.6389 254.2411 -91.0400 -190.6874 -76.6246 -3050.3135 -2942.8327 -578.5265 -107.9519 -92.4293 -18.3511 0 -1022.4089798 5.644E-9 1.42E-5 1.4393187,-3.4335042,1.9941855,6.5327939,3.8936416,-2.126869 C01 [X(C23H29N1O1)] 0.5674396 -0.5078409 0.2803046 @ -0.000013965 -0.000005726 -0.000015867 0.000003298 -0.000003803 -0.000012272 -0.000030808 0.000001832 0.000009707 0.000002722 0.000020496 -0.000050540 0.000008899 -0.000022117 0.000010380 -0.000016353 0.000016475 -0.000030523 0.000062584 -0.000019656 0.000025629 0.000041674 -0.000005354 -0.000025774 0.000003061 0.000015608 0.000022838 -0.000001585 0.000026067 0.000028038 -0.000005639 -0.000001794 0.000005631 -0.000001953 0.000039379 -0.000006709 0.000003880 -0.000051995 -0.000000297 -0.000015821 0.000019894 -0.000007786 -0.000007929 -0.000003070 -0.000005805 -0.000006960 -0.000008942 0.000003574 0.000006923 -0.000007457 0.000009428 0.000025999 0.000023850 -0.000017816 0.000013522 0.000013472 0.000016256 -0.000016846 -0.000015146 -0.000009917 -0.000008397 -0.000006061 0.000013435 -0.000014829 -0.000001853 -0.000013848 0.000004227 0.000005517 -0.000003115 0.000006131 0.000007523 0.000001932 0.000016813 0.000010912 0.000001104 0.000004299 -0.000012840 0.000013994 -0.000010282 0.000006956 0.000013218 0.000002289 -0.000000395 0.000009100 -0.000017761 -0.000008590 0.000000563 0.000007800 -0.000002182 0.000020027 -0.000013228 -0.000013947 0.000006264 -0.000016134 -0.000005518 0.000011523 -0.000007703 0.000015217 -0.000004473 -0.000004988 0.000006567 -0.000000245 -0.000014203 -0.000008320 -0.000001733 0.000001153 -0.000011696 -0.000000777 -0.000011170 0.000005842 0.000011669 0.000007512 -0.000011284 -0.000012655 -0.000008393 -0.000014219 -0.000004389 -0.000011457 -0.000011031 0.000007749 -0.000001735 -0.000006175 -0.000005260 -0.000006348 0.000007546 -0.000005876 0.000011539 -0.000008212 0.000002304 0.000017680 0.000006426 0.000007140 0.000010233 0.000012050 -0.000000538 0.000009744 -0.000000036 -0.000008291 0.000002163 -0.000005306 -0.000001465 -0.000001155 0.000010460 -0.000010826 0.000005232 -0.000003304 0.000009628 -0.000004370 0.000006783 -0.000009199 -0.000002934 -0.000006140 0.000006045 -0.000007590 0.000008843 -0.000002052 0.000001698 -0.000008310 -0.000000241 -0.000000541 0.000002763 0.000001112 306.2521999999998 AuxInfo=1/0/N:25,23,24,21,22,6,7,17,18,15,16,8,12,10,11,5,9,3,4,20,19,14,13,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,20.3,21.3,22.3/rA:54ONCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s2s4;s2s8;s2;s11;s1s12;s13;s14;s14;s15;s16;s17s18;s19;s20;s20;s21;s22;s23s24;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s1;s15;s16;s17;s18;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000262141 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C23H29NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2521999999998 0 1 AuxInfo=1/0/N:25,23,24,21,22,6,7,17,18,15,16,8,12,10,11,5,9,3,4,20,19,14,13,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,20.3,21.3,22.3/rA:54ONCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s2s4;s2s8;s2;s11;s1s12;s13;s14;s14;s15;s16;s17s18;s19;s20;s20;s21;s22;s23s24;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s1;s15;s16;s17;s18;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21958.inp" -scrdir="/scratch/" chk=000262141-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 000262141 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 14 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000349 0.000082 0.062360 0.023511 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.550411e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2053.2283438654 308 716 308 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C23H29NO 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 0 306.2521999999998 AuxInfo=1/0/N:25,23,24,21,22,6,7,17,18,15,16,8,12,10,11,5,9,3,4,20,19,14,13,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,20.3,21.3,22.3/rA:54ONCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s2s4;s2s8;s2;s11;s1s12;s13;s14;s14;s15;s16;s17s18;s19;s20;s20;s21;s22;s23s24;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s1;s15;s16;s17;s18;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4290376 0.0782908 0.0723848 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= 21736 NPrTT= 109423 LenC2= 17252 LenP2D= 52581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.59D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 285 287 287 289 289 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1021.97070656929 -1022.13176761702 -0.161061047732 -1022.38975152153 -0.257983904509 -1022.39969889230 -0.009947370773 -1022.40783236103 -0.008133468727 -1022.40899419685 -0.001161835824 -1022.40909473459 -0.000100537735 -1022.40910554979 -0.000010815197 -1022.40890519501 0.000200354779 -1022.40891378550 -0.000008590499 -1022.40891131331 0.000002472196 -1022.40891433831 -0.000003025002 -1022.40891434764 -0.000000009330 -1022.40891434979 -0.000000002149 -1022.40891434997 -0.000000000176 -1022.40891435001 -0.000000000045 -1022.40891435 16 1.016949575806e+03 -6.482450421430e+03 2.389863587409e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307462 IEndB= 307462 NGot= 402653184 MDV= 402457535 LenX= 402457535 LenY= 402362230 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652332 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= 660000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 5.13D+02 1.50D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 7.80D+01 2.19D+00. 162 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 2.27D-01 4.60D-02. 162 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 9.81D-05 7.73D-04. 84 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 2.66D-08 2.02D-05. 3 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 2.66D-12 1.12D-07. 2 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 1.39D-15 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 737 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.483 -53.562 224.935 19.668 18.676 213.823 513.727 -112.096 401.305 50.264 59.959 423.157 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9687.100S Wed Mar 7 22:59:53 2018 -18.75771 -13.98229 -9.95579 -9.91855 -9.91597 -9.91445 -9.91162 -9.91036 -9.91023 -9.90594 -9.90567 -9.90512 -9.90479 -9.90400 -9.90358 -9.90352 -9.90208 -9.89923 -9.89656 -9.89200 -9.88889 -9.88224 -9.88089 -9.87739 -9.87347 -0.92538 -0.83273 -0.78712 -0.76839 -0.74861 -0.71915 -0.69265 -0.69157 -0.67672 -0.66937 -0.65760 -0.63271 -0.61763 -0.59929 -0.58612 -0.55943 -0.55660 -0.53622 -0.53155 -0.51223 -0.50765 -0.48156 -0.47310 -0.46811 -0.45683 -0.43933 -0.43634 -0.42400 -0.41518 -0.41218 -0.40495 -0.40034 -0.38998 -0.38890 -0.38267 -0.37680 -0.37480 -0.37272 -0.36658 -0.36478 -0.35383 -0.34465 -0.33432 -0.33321 -0.33208 -0.31494 -0.31137 -0.30827 -0.30653 -0.29823 -0.29580 -0.29240 -0.28899 -0.27934 -0.27768 -0.27307 -0.26728 -0.26406 -0.26026 -0.25267 -0.24543 -0.22558 -0.22369 -0.21898 -0.19796 -0.15633 -0.06026 -0.03940 -0.03292 -0.00824 0.04476 0.06738 0.07952 0.08724 0.08997 0.09328 0.09861 0.10349 0.10379 0.10862 0.11087 0.11665 0.12066 0.12446 0.12975 0.13092 0.13199 0.13453 0.13983 0.14165 0.14286 0.14531 0.15419 0.15728 0.16141 0.16464 0.16745 0.17040 0.17589 0.18061 0.18467 0.18943 0.19228 0.19419 0.19855 0.20225 0.20417 0.21146 0.21552 0.21829 0.22297 0.22801 0.22973 0.23450 0.24161 0.25266 0.25674 0.26469 0.26607 0.26904 0.27269 0.27625 0.28176 0.28439 0.29188 0.30052 0.30361 0.31122 0.31399 0.32017 0.32499 0.32856 0.33337 0.33624 0.33997 0.34365 0.34607 0.35065 0.35475 0.35583 0.35890 0.36936 0.37228 0.37435 0.37603 0.38253 0.38643 0.39113 0.39418 0.39548 0.39802 0.40548 0.40621 0.41501 0.42010 0.42453 0.43131 0.43658 0.44144 0.44613 0.44924 0.45373 0.45636 0.46158 0.46489 0.46768 0.47160 0.47890 0.48227 0.49608 0.49892 0.50395 0.50791 0.52081 0.52322 0.53711 0.55180 0.55646 0.56240 0.57458 0.58223 0.58330 0.59935 0.60656 0.61847 0.62145 0.63611 0.64166 0.64582 0.64691 0.65904 0.66621 0.67201 0.70278 0.71258 0.72031 0.72638 0.77519 0.78744 0.80426 0.81474 0.83171 0.84659 0.86435 0.87495 0.90217 0.91036 0.92136 0.92825 0.93155 0.93875 0.96032 0.96801 0.97252 0.98166 0.99133 0.99542 1.00357 1.01608 1.02886 1.03856 1.04238 1.04414 1.06077 1.06394 1.07594 1.09223 1.09723 1.10765 1.12071 1.13022 1.13314 1.14333 1.15909 1.16775 1.17701 1.18470 1.20033 1.20685 1.21224 1.22074 1.24374 1.25783 1.26188 1.28740 1.30024 1.31694 1.33689 1.34451 1.38202 1.42822 1.44726 1.48517 1.49544 1.49659 1.53737 1.64356 1.74811 22.29193 22.43633 22.47326 22.53198 22.55334 22.55647 22.55737 22.58428 22.58838 22.60820 22.63064 22.65618 22.65935 22.66612 22.67378 22.68078 22.69388 22.70388 22.71120 22.71655 22.74056 22.77551 22.80215 31.57249 41.52976 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O N 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 -0.456018 -0.080315 -0.044031 -0.105794 -0.482774 -0.461305 -0.428761 -0.462483 -0.418940 -0.366966 -0.365137 -0.437225 -0.227420 0.504245 -0.460241 -0.388123 -0.406656 -0.397687 0.351268 0.339286 -0.397714 -0.397680 -0.236270 -0.236444 -0.242949 0.199958 0.209786 0.207498 0.208202 0.219567 0.208088 0.204484 0.197786 0.193745 0.200620 0.173714 0.207007 0.207420 0.192855 0.217030 0.193144 0.197913 0.224311 0.192395 0.333048 0.228872 0.260505 0.237533 0.235213 0.237545 0.239779 0.224282 0.225008 0.228831 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N C C C C C C C C C C C C C C C C C C C C C C C -0.122970 -0.080315 0.155926 0.103991 -0.067074 -0.033651 -0.026491 -0.068118 -0.038220 0.033309 0.045037 -0.015002 -0.035025 0.504245 -0.231369 -0.127618 -0.169124 -0.162474 0.351268 0.339286 -0.160169 -0.157902 -0.011988 -0.011436 -0.014118 0.00000 -5.76306795e-01 -4.77765695e-01 -3.12709561e-01 3.42482906e+02 -5.35615199e+01 2.24934559e+02 1.96679163e+01 1.86764868e+01 2.13823165e+02 -14.1683 -4.7340 0.0002 0.0003 0.0006 4.5347 15.3968 17.2860 29.4867 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.7475 16.7310 29.1406 37.6342 55.3124 73.2394 77.9592 84.7912 95.2743 149.3452 156.3475 175.2944 198.0558 224.3457 246.6872 274.9250 302.0094 307.3461 322.6656 330.3397 361.7840 368.1993 384.4806 395.6100 404.6282 410.7894 431.8558 453.9351 479.8079 502.6683 527.0681 563.3247 581.5430 599.2951 614.0324 637.7421 664.9687 695.9042 702.4024 720.8964 739.6057 762.8607 765.2500 770.8516 777.5596 800.2095 809.6911 828.7452 846.5405 850.9083 852.3478 862.9132 889.6736 919.6647 929.9352 940.4368 957.8485 962.5028 973.8507 975.4922 977.8102 988.0842 993.5020 994.8256 996.1036 997.4844 1005.7060 1018.6203 1034.6712 1040.3059 1043.9250 1065.0444 1078.8829 1083.5329 1084.6094 1103.4291 1119.9492 1128.6964 1130.0833 1161.7266 1167.2575 1172.8644 1177.4479 1189.3738 1199.9245 1201.5599 1205.2421 1218.6834 1222.0136 1228.9244 1244.2144 1265.3230 1272.6232 1288.6094 1289.5281 1298.3812 1300.7010 1303.5780 1311.9765 1316.4093 1316.9477 1322.7602 1325.9277 1336.7393 1353.9536 1358.3570 1363.8411 1372.2222 1373.8273 1393.8141 1400.6196 1412.1865 1438.4850 1450.5129 1453.6950 1456.4510 1462.4927 1463.1193 1473.8689 1477.1763 1483.3232 1484.9780 1517.9929 1569.8876 1588.8266 1612.5210 1623.3278 2819.9227 2867.5283 2881.3177 2934.7495 2960.7808 2972.8965 2973.7776 2978.9693 2992.2240 2994.2693 3003.2000 3010.9955 3014.7783 3019.1716 3028.4849 3040.2416 3044.8997 3047.6132 3071.2500 3114.3120 3121.2040 3125.5527 3131.0643 3139.1654 3143.6661 3147.8145 3160.7395 3164.0912 3553.3512 3.7388 4.5957 3.7417 3.9842 3.9913 2.5187 3.7963 3.3047 4.7742 3.6291 2.2679 2.9099 5.3402 3.3602 4.1284 3.2045 2.5537 1.3433 2.8134 2.9339 3.3007 2.0247 3.5017 3.3618 2.8518 2.8824 1.9720 3.8339 2.7574 3.8475 3.5966 2.6152 2.4363 4.4199 6.2676 6.8764 2.4919 3.6690 1.7549 3.9829 2.8832 1.8667 1.9846 1.9487 2.7235 3.6653 2.2294 1.8135 1.4110 1.2534 1.4252 2.4524 1.9755 1.4499 1.8648 2.3113 1.7722 1.9224 1.4298 1.4945 2.8207 4.7407 1.3344 2.4815 3.2186 3.4533 1.9629 2.5708 2.0078 1.8978 2.2209 2.5039 2.4960 1.6352 1.8157 1.7645 1.5034 1.5714 1.6071 1.4002 1.4031 1.0527 1.2531 1.1132 1.1278 1.2036 1.5617 1.4833 1.5058 1.4548 1.4039 1.2547 1.2572 1.3123 2.9197 1.3901 1.2510 1.4163 1.5096 1.4471 1.4205 1.3397 1.3219 1.5104 1.4713 2.1270 1.4423 1.3381 7.1985 1.6488 1.5588 3.0104 2.3617 1.0820 1.0929 1.0814 1.0923 1.0850 1.1102 2.1325 1.0877 1.0964 2.9467 5.9101 6.6072 6.0408 6.3921 1.0705 1.0704 1.0689 1.0842 1.0624 1.0619 1.0692 1.0668 1.0680 1.0758 1.0882 1.0815 1.0852 1.0911 1.0946 1.1021 1.1011 1.1000 1.1032 1.0876 1.0844 1.0875 1.0880 1.0923 1.0948 1.0962 1.0957 1.1015 1.0658 0.0001 0.0008 0.0019 0.0033 0.0072 0.0080 0.0136 0.0140 0.0255 0.0477 0.0327 0.0527 0.1234 0.0996 0.1480 0.1427 0.1372 0.0748 0.1726 0.1886 0.2545 0.1617 0.3050 0.3100 0.2751 0.2866 0.2167 0.4655 0.3740 0.5728 0.5887 0.4890 0.4854 0.9353 1.3923 1.6478 0.6492 1.0469 0.5101 1.2195 0.9292 0.6401 0.6848 0.6822 0.9701 1.3828 0.8611 0.7338 0.5958 0.5347 0.6101 1.0759 0.9213 0.7225 0.9502 1.2044 0.9580 1.0493 0.7989 0.8379 1.5890 2.7270 0.7760 1.4470 1.8816 2.0244 1.1697 1.5716 1.2664 1.2101 1.4260 1.6734 1.7118 1.1311 1.2585 1.2658 1.1110 1.1795 1.2092 1.1134 1.1264 0.8532 1.0236 0.9278 0.9567 1.0239 1.3366 1.2980 1.3248 1.2945 1.2804 1.1836 1.1996 1.2839 2.8606 1.3807 1.2469 1.4180 1.5309 1.4775 1.4516 1.3811 1.3692 1.5901 1.5891 2.3123 1.5806 1.4846 8.0050 1.8872 1.8016 3.5372 2.8793 1.3413 1.3607 1.3515 1.3766 1.3685 1.4209 2.7416 1.4100 1.4245 4.0007 8.5819 9.8270 9.2546 9.9244 5.0156 5.1856 5.2285 5.5019 5.4873 5.5295 5.5708 5.5781 5.6340 5.6829 5.7829 5.7771 5.8111 5.8600 5.9153 6.0016 6.0150 6.0193 6.1309 6.2149 6.2244 6.2596 6.2844 6.3419 6.3745 6.3996 6.4495 6.4972 7.9290 0.0426 0.0446 0.0533 0.0696 1.1245 0.0141 0.1201 0.4474 0.5378 0.7713 1.4608 0.5960 4.5321 5.8422 0.0871 11.8913 10.6864 109.1767 0.9520 15.5408 0.7599 4.0989 2.4933 7.3771 0.0184 1.8966 1.4921 2.4489 4.0858 2.6972 12.6537 1.3043 10.4351 8.9730 0.5942 1.3268 4.8143 9.7503 46.1558 2.2593 23.1572 2.6106 2.5200 56.9791 9.0261 1.6734 7.4268 19.1066 21.6347 0.7370 22.3968 8.4978 4.8518 2.8522 15.2130 12.8985 20.7154 13.9146 0.1977 7.0576 35.3588 1.1895 0.0557 8.1396 1.1360 15.2406 2.1705 2.2845 0.5938 3.6416 3.7489 15.2586 18.4573 11.3949 14.8925 20.8855 16.0327 13.9282 10.1448 58.3779 0.7875 0.0161 7.6318 2.5986 4.5513 4.2512 2.2956 6.2835 6.6258 9.1433 1.4325 1.3604 7.9256 0.7814 0.3074 5.6476 6.9489 1.1169 2.2569 3.6279 7.2944 4.8285 2.2834 9.0395 12.9257 14.7165 4.7594 6.3333 0.3651 7.2039 7.9115 8.1590 3.0602 0.5731 5.5697 2.9381 12.5455 10.5415 34.7279 33.2398 4.0852 9.3990 4.1730 2.7919 0.6529 10.7685 1.3917 89.3016 38.5690 128.1491 46.0582 28.3289 44.2563 3.3241 8.0774 91.2083 95.2684 7.5707 84.1110 87.7096 19.4465 47.3764 39.8139 3.8485 62.1853 87.3117 23.3549 5.8971 3.4824 10.4188 14.2566 8.8542 47.3259 6.6523 26.5054 7.2074 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 0.01 0.04 -0.06 -0.01 0.05 -0.04 0.11 -0.11 0.02 -0.04 0.06 0.02 0.06 -0.03 -0.04 0.06 -0.09 0.15 -0.04 0.01 0.16 0.14 -0.12 -0.06 -0.06 0.11 -0.04 0.08 -0.02 -0.12 -0.04 0.08 -0.07 0.00 0.05 -0.05 0.01 0.04 -0.05 0.00 0.02 -0.03 0.00 0.00 -0.02 -0.01 0.04 -0.03 -0.01 -0.01 0.00 -0.02 0.03 -0.01 -0.02 0.00 0.00 -0.03 -0.01 0.03 -0.04 -0.03 0.05 -0.03 -0.01 0.03 -0.05 -0.05 0.08 -0.04 -0.02 0.05 -0.05 -0.04 0.08 0.17 -0.19 0.03 -0.08 0.11 0.01 0.08 -0.01 -0.14 0.07 -0.05 -0.01 0.06 -0.10 0.17 0.09 -0.14 0.23 -0.05 0.00 0.21 -0.09 0.05 0.20 0.20 -0.16 -0.13 0.16 -0.16 0.00 -0.07 0.14 -0.14 -0.13 0.16 0.00 0.09 -0.03 -0.15 0.08 0.01 -0.19 -0.04 0.09 -0.14 -0.08 0.11 -0.05 0.01 0.06 -0.02 0.00 0.02 -0.06 0.01 0.03 -0.05 0.01 0.05 -0.07 0.01 -0.01 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