Gaussian 09 GINC-KIMIK2032 CBGUSER 000149308 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 310.2408999999998 0 1 AuxInfo=1/0/N:17,25,23,24,22,21,19,20,18,14,8,9,15,16,13,11,6,12,10,5,4,7,3,1,2/E:(13,14)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:48OONC3C3C3CCCC3C3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3;s6;s3s5;s4;s8s10;s5;s12;s6s13;s1s7;s2s7;s7;s10;s11;s12;s13;s18;s19s22;s20;s21s24;s8;s8;s9;s9;s3;s14;s15;s15;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20662.inp" -scrdir="/scratch/" chk=000149308.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000149308 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 15 47 16 48 7 9 30 5 6 10 9 12 8 14 15 16 17 11 26 27 28 29 11 18 19 13 20 14 21 31 32 33 34 35 36 37 38 22 39 23 40 24 41 25 42 23 43 44 25 45 46 1.4229 0.972 1.4225 0.9724 1.4546 1.4622 1.0201 1.3851 1.409 1.4472 1.4962 1.4071 1.5147 1.3839 1.542 1.5409 1.5363 1.5142 1.0938 1.0938 1.0896 1.0855 1.4129 1.3849 1.3838 1.4262 1.4032 1.4047 1.4033 1.0865 1.0938 1.0907 1.0964 1.092 1.0967 1.0955 1.0968 1.3983 1.0639 1.396 1.0843 1.3952 1.0842 1.3952 1.0882 1.4056 1.0871 1.0868 1.3917 1.0864 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 7 7 9 5 5 6 4 4 9 4 4 8 3 3 3 15 15 16 6 6 6 11 11 26 3 3 3 5 5 28 4 4 11 8 8 10 5 5 13 12 12 14 6 6 13 1 1 1 7 7 32 2 2 2 7 7 34 7 7 7 36 36 37 10 10 22 11 11 23 12 12 24 13 13 25 18 18 23 19 19 22 20 20 25 21 21 24 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 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 47 48 9 30 30 6 10 10 9 12 12 8 14 14 15 16 17 16 17 17 11 26 27 26 27 27 5 28 29 28 29 29 11 18 18 10 19 19 13 20 20 14 21 21 13 31 31 7 32 33 32 33 33 7 34 35 34 35 35 36 37 38 37 38 38 22 39 39 23 40 40 24 41 41 25 42 42 23 43 43 22 44 44 25 45 45 24 46 46 107.7262 107.1797 110.7477 109.8126 109.4166 120.5189 130.8008 108.6803 120.7 119.0507 120.2493 110.5538 121.524 127.9222 108.413 108.4197 107.8423 112.5343 110.5131 108.9866 101.7244 110.7421 110.749 110.7546 110.7627 111.6999 112.2177 112.3148 117.2013 107.1796 107.7577 99.0363 108.6051 130.879 120.5159 110.4364 128.0431 121.5205 120.1337 120.7906 119.0756 120.0541 119.163 120.7829 118.7185 120.0328 121.2487 111.6957 105.442 104.2339 110.6881 114.3702 109.8758 110.9203 107.993 104.4211 111.3422 113.2109 108.6081 111.2734 111.9233 111.3611 107.1648 107.4742 107.4042 118.2597 125.5949 116.1451 117.9505 121.3198 120.7296 120.7813 123.9941 115.1957 120.7451 120.5715 118.6834 120.9536 119.664 119.3824 120.7997 119.703 119.4973 120.1262 119.974 119.8982 120.1087 119.9146 119.9766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 47 47 48 48 48 9 9 9 30 30 30 7 7 7 30 30 30 6 6 10 10 5 5 10 10 5 5 6 6 4 4 4 12 12 12 4 4 9 9 4 4 4 14 14 14 4 4 8 8 3 3 3 16 16 16 17 17 17 3 3 3 15 15 15 17 17 17 3 3 3 15 15 15 16 16 16 6 6 26 26 27 27 4 4 18 18 4 4 11 11 8 8 10 10 5 5 20 20 5 5 13 13 12 12 21 21 12 12 14 14 10 10 39 39 11 11 40 40 12 12 41 41 13 13 42 42 18 18 43 43 20 20 45 45 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 15 15 15 16 16 16 7 7 7 7 7 7 9 9 9 9 9 9 5 5 5 5 6 6 6 6 10 10 10 10 9 9 9 9 9 9 12 12 12 12 8 8 8 8 8 8 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 11 18 18 18 18 19 19 19 19 13 13 13 13 20 20 20 20 14 14 14 14 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 23 23 23 23 25 25 25 25 7 32 33 7 34 35 15 16 17 15 16 17 5 28 29 5 28 29 9 12 9 12 8 14 8 14 11 18 11 18 3 28 29 3 28 29 13 20 13 20 11 26 27 11 26 27 13 31 13 31 1 32 33 1 32 33 1 32 33 2 34 35 2 34 35 2 34 35 36 37 38 36 37 38 36 37 38 10 19 10 19 10 19 8 19 8 19 22 39 22 39 23 40 23 40 14 21 14 21 24 41 24 41 6 31 6 31 25 42 25 42 23 43 23 43 22 44 22 44 25 45 25 45 24 46 24 46 19 44 19 44 21 46 21 46 63.9104 -175.8008 -60.0817 178.8555 56.5921 -58.8712 60.4223 -62.03 -179.8983 -60.5306 177.0171 59.1488 179.5677 58.7354 -54.9573 -59.2452 179.9225 66.2298 -179.9782 -0.0006 -0.0128 179.9648 179.9914 -0.0172 0.0191 -179.9896 -179.9711 0.0117 -0.0025 179.9802 89.9773 -146.2721 -40.5109 -90.0001 33.7505 139.5118 0.0061 -179.9819 179.9838 -0.0042 -0.0263 -117.7751 117.7348 179.983 62.2342 -62.2559 0.0285 -179.9965 -179.9817 -0.0067 177.2324 60.067 -64.6853 -62.8548 179.9798 55.2275 59.2403 -57.9251 177.3226 -177.0355 -56.7431 65.9619 63.0555 -176.652 -53.947 -59.899 60.3934 -176.9016 -60.2442 179.882 59.6421 58.0968 -61.7769 177.9832 -177.7467 62.3796 -57.8604 0.0247 -179.9759 117.7645 -62.2361 -117.7265 62.2729 -0.015 179.9856 -179.9999 0.0007 -179.9748 0.2181 0.0062 -179.8009 179.9969 0.0001 -0.0038 179.9994 0.0055 179.992 179.9937 -0.0198 179.9998 2.0513 0.0117 -177.9368 -0.0226 -179.9972 179.9912 0.0166 0.0276 179.9852 -179.9861 -0.0285 -0.0101 -179.9687 179.8151 -0.1434 -0.0001 179.9909 179.9967 -0.0122 -0.0108 -179.5476 178.1095 -1.4273 -0.0268 179.8821 -179.9852 -0.0764 0.0072 -179.9839 179.9659 -0.0252 0.0181 -179.8907 179.5553 -0.3535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 285 288 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 48 48 48 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= 19306 NPrTT= 98497 LenC2= 16840 LenP2D= 52687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.96D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 285 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00264 0.00334 0.00478 0.00606 0.00777 0.00906 0.00957 0.01343 0.01379 0.01549 0.01603 0.01723 0.01845 0.01859 0.01892 0.01961 0.01969 0.02013 0.02030 0.02057 0.02089 0.02096 0.02097 0.02100 0.02113 0.02164 0.02168 0.02175 0.02180 0.02203 0.02218 0.02229 0.02487 0.04795 0.04906 0.05094 0.05219 0.05420 0.05508 0.05582 0.05659 0.05833 0.06345 0.06402 0.06666 0.07024 0.08501 0.09284 0.09997 0.11357 0.12211 0.13057 0.13302 0.13595 0.13776 0.15165 0.15343 0.15834 0.15920 0.15997 0.15999 0.15999 0.16000 0.16000 0.16003 0.16011 0.16056 0.16108 0.16184 0.16445 0.17997 0.21884 0.21993 0.22002 0.22324 0.22596 0.22855 0.23455 0.23862 0.24515 0.24670 0.24880 0.24967 0.25035 0.26437 0.26923 0.28659 0.29227 0.29670 0.30235 0.32983 0.33224 0.33435 0.34045 0.34085 0.34174 0.34262 0.34344 0.34380 0.34400 0.34589 0.34802 0.35005 0.35070 0.35154 0.35188 0.35229 0.35242 0.35273 0.35479 0.35537 0.36408 0.36843 0.37535 0.38653 0.39099 0.41262 0.41403 0.41896 0.42277 0.42712 0.42974 0.43851 0.43879 0.44153 0.44610 0.45116 0.45624 0.45720 0.45917 0.46299 0.47108 0.47499 0.47876 0.48901 0.52718 0.53643 0.56269 RFO step: Lambda=-5.40226749D-07. 1 2 3 0.00178888 0.00000199 0.00000000 0.00000081 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 2.75995 1.88986 2.80130 1.86545 2.81503 2.80440 1.93901 2.66078 2.73997 2.81091 2.87987 2.73692 2.87485 2.61753 2.96029 2.93554 2.91732 2.87307 2.09312 2.09392 2.08952 2.10010 2.70462 2.68037 2.65598 2.74577 2.71513 2.71187 2.70850 2.07269 2.09066 2.10444 2.09184 2.09782 2.09007 2.08070 2.08962 2.67080 2.06560 2.67613 2.07161 2.63984 2.06648 2.63823 2.07262 2.67545 2.07062 2.07047 2.70173 2.07082 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1.91722 1.90898 1.92972 1.93012 1.92038 1.87928 1.89994 1.90358 2.08608 2.12203 2.07494 2.08011 2.10414 2.09891 2.11950 2.07868 2.08428 2.11306 2.06992 2.10020 2.10941 2.08500 2.08876 2.09563 2.09552 2.09196 2.10204 2.09458 2.08652 2.08948 2.10162 2.09204 0.84406 2.92914 -1.31195 -3.12982 1.06795 -1.03598 0.71852 -1.39038 2.84079 -1.68224 2.49205 0.44003 3.05763 0.95683 -1.08412 -0.82326 -2.92405 1.31818 3.03881 -0.07391 -0.09980 3.07066 -3.09630 0.02910 0.04296 -3.11482 3.10396 -0.08076 -0.03494 3.06352 1.66131 -2.52976 -0.53420 -1.50964 0.58248 2.57804 0.06744 -3.06402 -3.04563 0.10609 -0.03359 -2.13290 2.06545 3.12564 1.02633 -1.05850 0.02416 -3.12568 -3.13677 -0.00343 3.00215 0.95072 -1.11653 -1.21734 3.01442 0.94717 0.90124 -1.15018 3.06575 3.02451 -1.15353 0.93593 0.88832 2.99345 -1.20027 -1.23104 0.87410 2.96356 -1.19300 3.01036 0.90628 0.95990 -1.11992 3.05919 3.08364 1.00382 -1.10026 0.01146 -3.10793 2.11525 -1.00414 -2.08341 1.08039 0.01385 3.13502 -3.09122 0.02995 -3.12389 -0.00014 -0.02906 3.09468 3.10820 -0.02644 -0.00907 3.13948 -0.01619 3.12241 3.11570 -0.02889 -3.12820 0.05450 0.02330 -3.07719 -0.02980 3.11987 3.11483 -0.01869 0.01371 -3.13269 -3.13092 0.00587 0.00811 -3.13920 -3.11612 0.01976 -0.01246 -3.14146 3.12220 -0.00681 -0.00193 -3.13314 3.09843 -0.03277 0.00816 3.13964 -3.12855 0.00294 0.01303 -3.14112 -3.12283 0.00620 -0.01428 3.13736 3.11697 -0.01457 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000225 0.000031 0.008066 0.001789 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.061832e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 15 47 16 48 7 9 30 5 6 10 9 12 8 14 15 16 17 11 26 27 28 29 11 18 19 13 20 14 21 31 32 33 34 35 36 37 38 22 39 23 40 24 41 25 42 23 43 44 25 45 46 1.4605 1.0001 1.4824 0.9872 1.4896 1.484 1.0261 1.408 1.4499 1.4875 1.524 1.4483 1.5213 1.3851 1.5665 1.5534 1.5438 1.5204 1.1076 1.1081 1.1057 1.1113 1.4312 1.4184 1.4055 1.453 1.4368 1.4351 1.4333 1.0968 1.1063 1.1136 1.107 1.1101 1.106 1.1011 1.1058 1.4133 1.0931 1.4161 1.0963 1.3969 1.0935 1.3961 1.0968 1.4158 1.0957 1.0956 1.4297 1.0958 1.0955 -DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 15 16 7 7 9 5 5 6 4 4 9 4 4 8 3 3 3 15 15 16 6 6 6 11 11 26 3 3 3 5 5 28 4 4 11 8 8 10 5 5 13 12 12 14 6 6 13 1 1 1 7 7 32 2 2 2 7 7 34 7 7 7 36 36 37 10 10 22 11 11 23 12 12 24 13 13 25 18 18 23 19 19 22 20 20 25 21 21 24 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 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 47 48 9 30 30 6 10 10 9 12 12 8 14 14 15 16 17 16 17 17 11 26 27 26 27 27 5 28 29 28 29 29 11 18 18 10 19 19 13 20 20 14 21 21 13 31 31 7 32 33 32 33 33 7 34 35 34 35 35 36 37 38 37 38 38 22 39 39 23 40 40 24 41 41 25 42 42 23 43 43 22 44 44 25 45 45 24 46 46 105.6995 110.6967 120.844 112.852 112.6197 120.6755 131.8981 107.4262 121.3422 118.4736 120.1632 110.4073 121.2649 128.3201 112.8102 105.9044 107.8093 110.3974 109.9411 109.8624 102.9277 112.1471 111.6205 111.7703 111.9706 106.5332 111.0393 108.5893 113.8689 109.4469 108.4011 105.2848 108.6169 132.2524 119.0874 110.5657 128.1694 121.2525 120.1367 122.0643 117.7966 119.5282 119.5194 120.9521 119.7733 121.1433 119.0817 113.5377 105.6917 110.4536 109.0323 109.5801 108.3554 108.7708 110.6276 109.3967 108.8057 109.8434 109.3823 110.5757 110.5925 110.0084 107.6844 108.8727 109.0489 119.5212 121.5859 118.8852 119.1805 120.5605 120.2578 121.4364 119.0896 119.4322 121.069 118.6 120.3304 120.8599 119.4636 119.6757 120.0724 120.0635 119.8601 120.4355 120.0126 119.5492 119.7212 120.4115 119.8647 -DE/DX = 0.0002|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 47 47 47 48 48 48 9 9 9 30 30 30 7 7 7 30 30 30 6 6 10 10 5 5 10 10 5 5 6 6 4 4 4 12 12 12 4 4 9 9 4 4 4 14 14 14 4 4 8 8 3 3 3 16 16 16 17 17 17 3 3 3 15 15 15 17 17 17 3 3 3 15 15 15 16 16 16 6 6 26 26 27 27 4 4 18 18 4 4 11 11 8 8 10 10 5 5 20 20 5 5 13 13 12 12 21 21 12 12 14 14 10 10 39 39 11 11 40 40 12 12 41 41 13 13 42 42 18 18 43 43 20 20 45 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 15 15 15 16 16 16 7 7 7 7 7 7 9 9 9 9 9 9 5 5 5 5 6 6 6 6 10 10 10 10 9 9 9 9 9 9 12 12 12 12 8 8 8 8 8 8 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 11 18 18 18 18 19 19 19 19 13 13 13 13 20 20 20 20 14 14 14 14 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 23 23 23 23 25 25 25 7 32 33 7 34 35 15 16 17 15 16 17 5 28 29 5 28 29 9 12 9 12 8 14 8 14 11 18 11 18 3 28 29 3 28 29 13 20 13 20 11 26 27 11 26 27 13 31 13 31 1 32 33 1 32 33 1 32 33 2 34 35 2 34 35 2 34 35 36 37 38 36 37 38 36 37 38 10 19 10 19 10 19 8 19 8 19 22 39 22 39 23 40 23 40 14 21 14 21 24 41 24 41 6 31 6 31 25 42 25 42 23 43 23 43 22 44 22 44 25 45 25 45 24 46 24 46 19 44 19 44 21 46 21 48.3487 167.8101 -75.1965 -179.4225 61.1237 -59.4387 41.0312 -79.8317 162.6131 -96.5122 142.6249 25.0696 175.2279 54.8489 -62.0849 -47.1398 -167.5187 75.5474 174.0619 -4.2693 -5.7734 175.8954 -177.3814 1.6902 2.4901 -178.4383 177.8269 -4.658 -2.0246 175.4905 95.3042 -144.8263 -30.49 -86.3925 33.477 147.8133 3.8872 -175.5287 -174.4642 6.1199 -1.9478 -122.2307 118.3097 179.0637 58.7808 -60.6788 1.3856 -179.0921 -179.7235 -0.2012 172.0972 54.5598 -63.8819 -69.6374 172.8252 54.3835 51.7296 -65.8078 175.7505 173.3847 -66.0313 53.6786 50.9709 171.5549 -68.7352 -70.4428 50.1412 169.8511 -68.446 172.3668 51.8452 54.9012 -64.2859 175.1924 176.5879 57.4008 -63.1209 0.6652 -178.0502 121.207 -57.5084 -119.3511 61.9335 0.8016 179.6202 -177.0938 1.7248 -178.9779 0.0023 -1.6727 177.3074 178.0689 -1.5309 -0.5242 179.8761 -0.9274 178.9005 178.513 -1.659 -179.2297 3.1362 1.3413 -176.2928 -1.7197 178.7481 178.4549 -1.0773 0.7858 -179.4978 -179.3887 0.3277 0.4667 -179.863 -178.5411 1.1292 -0.7149 -179.9896 178.8861 -0.3886 -0.1158 -179.5194 177.5104 -1.8933 0.4681 179.885 -179.2435 0.1735 0.7491 -179.9747 -178.9205 0.3557 -0.8168 179.7631 178.5896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.2408999999998 AuxInfo=1/0/N:17,25,23,24,22,21,19,20,18,14,8,9,15,16,13,11,6,12,10,5,4,7,3,1,2/E:(13,14)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:48OONC3C3C3CCCC3C3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3;s6;s3s5;s4;s8s10;s5;s12;s6s13;s1s7;s2s7;s7;s10;s11;s12;s13;s18;s19s22;s20;s21s24;s8;s8;s9;s9;s3;s14;s15;s15;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.754455 0.000000 3.699517 3.691205 0.000000 6.134657 6.648165 3.293374 0.000000 5.594013 5.596677 2.455791 1.385136 0.000000 7.538653 7.957430 4.537308 1.409046 2.426163 0.000000 2.454574 2.441961 1.454609 4.571801 3.742310 5.894057 0.000000 8.168495 8.999789 5.541526 2.403791 3.716421 1.514662 6.815418 0.000000 4.168002 4.177947 1.462159 2.504654 1.496185 3.802279 2.400146 4.897706 0.000000 5.803747 6.915373 3.698174 1.447209 2.575408 2.320792 4.735437 2.404811 3.100541 0.000000 7.104722 8.322867 5.021655 2.322800 3.682086 2.349286 6.104056 1.514211 4.462095 1.412890 0.000000 6.648998 6.125322 3.303880 2.406495 1.407067 2.783977 4.574501 4.284789 2.517833 3.806920 4.678915 0.000000 7.978296 7.545111 4.561607 2.795733 2.455343 2.399239 5.913240 3.850647 3.828321 4.221306 4.690413 1.426191 0.000000 8.363809 8.361085 5.069029 2.437133 2.836052 1.383879 6.474328 2.604961 4.332236 3.639449 3.710959 2.452293 1.404675 0.000000 1.422947 3.007908 2.431199 4.723516 4.213965 6.124301 1.542027 6.792667 2.843447 4.463148 5.802743 5.332479 6.620439 6.954545 0.000000 3.020715 1.422488 2.430374 5.332709 4.219219 6.600153 1.540900 7.709691 2.860216 5.753072 7.154099 4.714200 6.130607 6.952437 2.563873 0.000000 2.943770 2.904355 2.417725 5.599990 4.872518 6.828529 1.536265 7.673816 3.738577 5.693815 6.957045 5.601604 6.845909 7.384684 2.529472 2.504961 0.000000 4.734505 6.285210 3.523323 2.575964 3.258641 3.679763 4.177132 3.717159 3.125296 1.384862 2.429238 4.644980 5.343427 4.948753 3.519340 5.320817 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0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:17,25,23,24,22,21,19,20,18,14,8,9,15,16,13,11,6,12,10,5,4,7,3,1,2/E:(13,14)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:48OONC3C3C3CCCC3C3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3;s6;s3s5;s4;s8s10;s5;s12;s6s13;s1s7;s2s7;s7;s10;s11;s12;s13;s18;s19s22;s20;s21s24;s8;s8;s9;s9;s3;s14;s15;s15;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.681426 0.000000 3.841718 3.736846 0.000000 6.628757 6.968864 3.384048 0.000000 5.930984 5.844922 2.479647 1.408026 0.000000 8.071451 8.275738 4.682942 1.449931 2.483531 0.000000 2.532669 2.468311 1.489647 4.780657 3.885349 6.133521 0.000000 8.806984 9.374521 5.717638 2.440279 3.772592 1.521307 7.096179 0.000000 4.454618 4.495341 1.484023 2.556803 1.523962 3.888984 2.586157 4.984193 0.000000 6.464321 7.359610 3.843670 1.487471 2.644318 2.367837 5.024827 2.426659 3.202251 0.000000 7.834150 8.782925 5.211620 2.370704 3.755033 2.379241 6.426353 1.520364 4.571141 1.431225 0.000000 6.896128 6.273251 3.319864 2.454509 1.448317 2.839907 4.668302 4.346731 2.576459 3.901050 4.766021 0.000000 8.295198 7.706517 4.640753 2.850416 2.514344 2.439694 6.050334 3.898392 3.908406 4.309284 4.762511 1.453001 0.000000 8.794162 8.594792 5.190151 2.470941 2.887494 1.385135 6.664905 2.616515 4.408537 3.689138 3.741264 2.495183 1.435059 0.000000 1.460502 2.858012 2.546051 5.181852 4.484493 6.623684 1.566519 7.401866 3.016602 5.103259 6.504179 5.508584 6.885288 7.345206 0.000000 3.130273 1.482383 2.429078 5.626915 4.451457 6.879091 1.553422 8.040003 3.216407 6.168602 7.571303 4.824481 6.247738 7.142848 2.561907 0.000000 2.941826 3.039977 2.451329 5.597244 4.896512 6.873284 1.543777 7.709683 3.843303 5.677902 6.976323 5.655480 6.922044 7.447366 2.546921 2.534948 0.000000 5.501280 6.839905 3.681734 2.657380 3.382559 3.765604 4.514070 3.759662 3.294314 1.418389 2.456422 4.799328 5.486136 5.043402 4.276527 5.849864 5.063289 0.000000 8.334179 9.622463 6.186065 3.709818 5.046432 3.760770 7.241727 2.632106 5.653630 2.472050 1.405483 6.142772 6.164304 5.095464 7.126289 8.521123 7.655836 2.850435 0.000000 6.763799 5.605520 3.462102 3.785144 2.524158 4.274791 4.521167 5.782857 2.981548 5.152753 6.141832 1.436786 2.474399 3.789217 5.515947 4.210905 5.553806 5.846487 7.493686 0.000000 9.334066 8.401092 5.704173 4.283455 3.818284 3.753770 7.026876 5.109733 5.067674 5.740020 6.122754 2.493535 1.433276 2.495882 7.976534 6.968098 7.877013 6.912869 7.512823 2.829559 0.000000 6.190135 7.889542 4.962463 3.890437 4.770951 4.752600 5.612008 4.318688 4.677818 2.446404 2.810892 6.166275 6.736377 6.110914 5.170242 7.035964 5.962161 1.413329 2.453421 7.253189 8.168402 0.000000 7.602625 9.222183 6.079681 4.303208 5.457821 4.757556 6.890216 3.889200 5.693294 2.838530 2.433458 6.738223 7.028077 6.139089 6.549376 8.284586 7.210733 2.460631 1.416148 7.975656 8.433928 1.415785 0.000000 7.994847 6.534273 4.780288 4.925341 3.802940 5.108722 5.754103 6.625567 4.376663 6.364776 7.212061 2.471723 2.844628 4.279606 6.817602 5.224819 6.695612 7.170471 8.599660 1.396941 2.443816 8.565395 9.201482 0.000000 9.213027 7.907141 5.770297 5.132586 4.318724 4.902902 6.913182 6.344952 5.261065 6.618794 7.208910 2.870546 2.463462 3.774992 7.956560 6.551082 7.790168 7.639580 8.613058 2.453347 1.396092 8.976796 9.410563 1.429695 0.000000 9.488743 10.005222 6.282485 3.218938 4.490687 2.193557 7.677208 1.107629 5.745951 3.194699 2.188035 4.928212 4.319456 2.984125 8.108523 8.645801 8.117011 4.440475 2.982698 6.335408 5.394123 4.870220 4.291259 7.076786 6.677120 0.000000 9.528071 10.120623 6.557669 3.188338 4.440565 2.187322 7.918954 1.108057 5.648991 3.184926 2.190857 4.908121 4.319387 2.986815 8.116613 8.800959 8.646539 4.458340 3.011316 6.328237 5.409029 4.903016 4.326001 7.083410 6.691370 1.775711 0.000000 4.516899 4.130025 2.114510 3.386880 2.160356 4.576393 2.819934 5.782593 1.105728 4.175215 5.496916 2.709349 4.111052 4.861349 3.200832 2.911855 4.264480 4.289599 6.610036 2.654756 5.062542 5.643972 6.667819 3.966059 5.013944 6.591083 6.333030 0.000000 4.234307 4.873197 2.184509 2.677665 2.150988 4.081218 2.954294 4.912575 1.111326 2.850529 4.236883 3.418782 4.605361 4.850280 2.801479 3.813422 4.197756 2.642552 5.146893 3.985315 5.857612 3.933360 5.018560 5.364007 6.174229 5.774600 5.491396 1.762259 0.000000 4.313491 4.501340 1.026080 3.173706 2.640432 4.405756 2.111654 5.283484 2.103921 3.439391 4.715412 3.580025 4.707365 5.040585 3.084820 3.274880 2.471371 3.271926 5.616716 3.985685 5.846031 4.468704 5.512742 5.262218 6.083673 5.719437 6.224172 2.985283 2.621202 0.000000 9.887383 9.661613 6.266448 3.472798 3.984025 2.166345 7.745875 2.906872 5.504125 4.531702 4.287482 3.485073 2.189180 1.096818 8.438134 8.202010 8.482351 5.931236 5.531829 4.661264 2.718919 6.879965 6.719469 4.908922 4.110607 3.014852 3.029905 5.928614 5.919823 6.073990 0.000000 2.056954 3.912687 2.754615 4.852674 4.453105 6.293181 2.192778 6.869188 3.146709 4.478400 5.812760 5.671054 6.944233 7.189117 1.106332 3.511416 2.824367 3.447826 6.277329 5.944364 8.157717 4.177172 5.579705 7.307026 8.320296 7.552125 7.596015 3.637414 2.672233 2.967893 8.258446 0.000000 2.123662 3.105693 2.838017 5.050938 4.273796 6.470234 2.205310 7.306421 2.768145 5.087659 6.487718 5.243540 6.626605 7.131932 1.113622 2.756368 3.510861 4.393548 7.181951 5.216166 7.686814 5.362963 6.693658 6.500604 7.641800 8.122713 7.900918 2.669887 2.427801 3.570200 8.220608 1.800024 0.000000 4.059923 2.139855 2.702972 5.835802 4.628033 6.960726 2.178785 8.190524 3.670357 6.519305 7.863461 4.756308 6.092577 7.076687 3.511521 1.106954 2.680320 6.352482 8.880929 3.998993 6.666801 7.576075 8.752846 4.838056 6.151158 8.687462 9.005565 3.435722 4.470021 3.387331 8.087191 4.344283 3.805023 0.000000 3.637473 2.126701 2.615156 5.346099 4.070567 6.552993 2.194591 7.785350 2.861183 6.025787 7.417093 4.326725 5.762100 6.728561 2.875039 1.110116 3.494163 5.846679 8.445480 3.620828 6.433283 7.106293 8.306738 4.623380 5.973942 8.481517 8.440744 2.209161 3.474186 3.610656 7.779228 3.824118 2.623009 1.809238 0.000000 3.174847 3.996546 2.776257 5.448796 5.018599 6.718998 2.192413 7.355914 4.068034 5.259807 6.474822 5.968390 7.145525 7.462735 2.751740 3.504282 1.106019 4.488937 6.990749 6.116905 8.223405 5.200699 6.432289 7.330099 8.312391 7.717358 8.316428 4.708291 4.218556 2.451013 8.475510 2.578844 3.796569 3.729075 4.352892 0.000000 2.648304 2.691945 3.415795 6.642816 5.893042 7.945278 2.188900 8.779807 4.725567 6.685344 7.997738 6.614223 7.923122 8.506609 2.826932 2.760467 1.101060 5.965078 8.617187 6.374071 8.825297 6.771267 8.069970 7.458370 8.633830 9.204506 9.700178 4.993033 5.011642 3.556570 9.549400 3.256195 3.814746 2.958681 3.816423 1.781987 0.000000 3.995458 3.511036 2.631334 5.649680 4.907648 6.786788 2.184987 7.700801 4.111881 5.913441 7.141669 5.446002 6.619712 7.212847 3.511609 2.800647 1.105777 5.521442 7.916377 5.267391 7.455447 6.490417 7.628959 6.276902 7.318629 7.997423 8.684678 4.533683 4.691761 2.515770 8.197335 3.801145 4.360320 2.488965 3.756237 1.799230 1.797170 0.000000 4.415594 5.797046 2.909133 2.995906 3.254223 4.327252 3.523628 4.623135 2.691251 2.197898 3.460671 4.691446 5.632744 5.463658 3.186482 4.891061 4.147557 1.093070 3.942840 5.514546 7.015432 2.164443 3.440136 6.892954 7.555360 5.319488 5.344533 3.641848 1.992062 2.651737 6.449062 2.368215 3.367973 5.477311 4.945331 3.644618 4.992721 4.728708 0.000000 9.426152 10.701475 7.216438 4.546735 5.932587 4.296817 8.311272 2.913435 6.664903 3.466600 2.178059 6.908185 6.735970 5.522851 8.222360 9.575214 8.692512 3.946634 1.096250 8.303146 8.006758 3.448076 2.184440 9.325187 9.198221 3.007512 3.043895 7.600930 6.192276 6.622001 5.759868 7.369462 8.267162 9.898298 9.484014 8.010987 9.663915 8.904809 5.038897 0.000000 5.841059 4.531191 2.881501 4.143834 2.751403 4.927793 3.675272 6.380201 2.605622 5.339766 6.501403 2.188129 3.466708 4.675196 4.687266 3.171165 4.786006 5.776562 7.780440 1.093534 3.922251 7.185760 8.075223 2.156054 3.440956 6.982524 6.981395 2.071791 3.637595 3.609209 5.623407 5.259541 4.399499 3.022314 2.550136 5.465569 5.507336 4.584659 5.250550 8.678569 0.000000 10.363728 9.488972 6.689930 4.914136 4.693010 4.088045 8.052652 5.242679 6.037790 6.296378 6.449835 3.480289 2.182251 2.709648 8.985603 8.048787 8.852765 7.567490 7.793071 3.926308 1.096784 8.739209 8.843798 3.443458 2.167599 5.387213 5.413033 6.092505 6.760973 6.745238 2.469854 9.103555 8.701059 7.730357 7.526301 9.140135 9.826408 8.402742 7.792332 8.148744 5.018895 0.000000 5.803858 7.798117 5.287689 4.812210 5.520110 5.786857 5.657241 5.413172 5.158878 3.437625 3.906555 6.952102 7.652273 7.124283 5.001058 7.128427 5.893022 2.172913 3.443675 7.922865 9.080675 1.095725 2.177416 9.276724 9.802829 5.945841 5.986350 6.071870 4.342517 4.835384 7.932438 3.925702 5.286029 7.746621 7.288432 5.052244 6.564333 6.553308 2.480370 4.350211 7.723558 9.708791 0.000000 8.254823 10.056841 7.055559 5.397108 6.548601 5.793040 7.763565 4.802011 6.725094 3.934124 3.428731 7.833783 8.101842 7.165882 7.320746 9.200288 7.990044 3.449106 2.181856 9.067042 9.499093 2.179340 1.095646 10.296698 10.496509 5.096460 5.137961 7.690165 6.001774 6.467161 7.684137 6.294003 7.503353 9.695372 9.264450 7.133978 8.786701 8.450299 4.335487 2.517424 9.145651 9.873674 2.503780 0.000000 8.152988 6.376670 5.263674 5.901865 4.686201 6.180221 6.010743 7.700102 5.004091 7.303097 8.226466 3.462591 3.940306 5.375200 7.109622 5.210548 6.925438 8.001314 9.600856 2.164180 3.431824 9.410126 10.131542 1.095828 2.188645 8.153549 8.165835 4.437626 6.009263 5.843121 5.986095 7.733398 6.788233 4.738490 4.606589 7.686046 7.563075 6.478668 7.615400 10.360572 2.482621 4.343918 10.053373 11.224029 0.000000 10.165933 8.692780 6.789716 6.202968 5.414192 5.877680 7.872863 7.270286 6.325864 7.688226 8.219526 3.966001 3.457950 4.661053 8.952109 7.392498 8.713038 8.730129 9.619854 3.440861 2.167413 10.060418 10.461982 2.191815 1.095523 7.536653 7.557940 6.017914 7.246874 7.111415 4.811249 9.362208 8.627629 6.920135 6.811565 9.282678 9.515552 8.183728 8.649196 10.156726 4.337932 2.504516 10.894711 11.543052 2.515684 0.000000 1.000072 1.831858 4.017336 7.044841 6.177505 8.462982 2.589542 9.330709 4.690121 7.067563 8.472512 6.967499 8.403158 9.051459 1.980826 2.664110 3.029130 6.233381 9.082086 6.627553 9.323791 7.038572 8.440100 7.758340 9.053854 10.007827 10.056907 4.563449 4.661035 4.619745 10.146533 2.861511 2.449045 3.565143 3.217351 3.566803 2.551488 3.946859 5.140468 10.177567 5.623965 10.385746 6.725869 9.143561 7.785254 9.946459 0.000000 3.564846 0.987155 4.464835 7.611609 6.396192 8.861218 3.341625 10.041750 5.116759 8.125342 9.544897 6.641947 8.052722 9.055357 3.773167 2.050923 3.917077 7.694915 10.447798 5.788009 8.604510 8.791363 10.107018 6.547777 7.961503 10.680897 10.756162 4.585460 5.571933 5.282084 10.098278 4.852973 3.852639 2.436374 2.409486 4.924309 3.537712 4.227604 6.670906 11.518820 4.697922 9.698102 8.734491 10.966280 6.229708 8.655551 2.640658 0.000000 0.2334912 0.1816091 0.1062699 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= 289 289 289 289 289 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 19306 NPrTT= 98497 LenC2= 16633 LenP2D= 51666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 2.16D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 287 287 287 287 287 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1055.48725638554 -1055.62136351590 -0.134107130366 -1055.87426300768 -0.252899491781 -1055.88713604563 -0.012873037942 -1055.89353057853 -0.006394532905 -1055.89580389133 -0.002273312795 -1055.89585769489 -0.000053803568 -1055.89586767236 -0.000009977463 -1055.89556993183 0.000297740522 -1055.89559319980 -0.000023267960 -1055.89558841090 0.000004788897 -1055.89559379951 -0.000005388611 -1055.89559396560 -0.000000166087 -1055.89559396685 -0.000000001259 -1055.89559396750 -0.000000000643 -1055.89559396761 -0.000000000116 -1055.89559396759 0.000000000023 -1055.89559397 17 1.052491483627e+03 -6.773964088289e+03 2.508058112879e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 939524096 MDV= 939343603 LenX= 939343603 LenY= 939255546 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. -7.77341036e-01 6.12885665e-01 5.76907506e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028615463 -0.023040155 -0.004995081 0.036706075 -0.012280340 -0.002343248 -0.013097819 0.009454495 0.007644910 0.008786327 0.007849150 0.001563325 0.011598622 -0.011495234 0.000332485 -0.027419649 0.001476606 -0.004972544 0.014141609 0.002213755 -0.009771242 0.011536486 0.003971797 0.002134975 -0.023100669 0.009637149 0.015411210 -0.003902772 0.003790091 -0.000439571 -0.011556879 0.004057145 -0.001766623 0.004606628 0.000240557 0.000777340 -0.006218413 0.005409779 -0.000832168 -0.003544100 -0.022014817 -0.001242705 0.014536346 0.003407815 0.002568911 -0.013333602 0.003283195 0.001760319 0.007562465 0.000391827 -0.001130913 0.007733126 -0.020257959 0.000262497 -0.005106940 -0.004473424 -0.000996823 0.004276024 0.030745500 -0.000118709 -0.007375021 0.021367731 -0.000487973 0.002569178 -0.009225143 0.000198484 0.009298122 -0.012231303 0.001318752 0.020691884 -0.001330344 0.003540837 -0.024981662 0.000972224 -0.003753768 -0.008762408 -0.002972921 -0.004214264 -0.009642223 -0.003231633 0.000992762 0.004335241 0.012058419 -0.004260253 0.003453783 -0.017760938 0.002968676 -0.004300069 -0.004516163 -0.010012390 -0.006383583 0.002770515 -0.000937717 -0.003396879 -0.003181018 -0.005777954 -0.017756307 0.001987490 0.005990045 -0.011628770 0.001766018 -0.009056733 -0.015750675 -0.003551344 0.006728516 -0.002965406 -0.005997780 -0.002478892 0.003791996 -0.001317835 0.003392626 -0.004408864 0.004691675 -0.000507951 0.010108745 0.012551627 0.001930753 -0.006237225 -0.004532817 -0.001180305 0.005886824 -0.007047328 0.000061331 -0.005533185 -0.002646669 -0.000977333 0.005372774 -0.002642689 0.000814165 0.001289072 -0.006331407 -0.000053360 0.003528658 0.005308677 0.000684056 -0.003700708 0.005613658 -0.000444944 0.010580054 0.015556169 0.004934678 0.009098318 0.011506192 0.006741812 0.036706075 0.009711067 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1055.94006268899 -1055.94028621988 -0.000223530887 -1055.94028690270 -0.000000682829 -1055.94044573575 -0.000158833044 -1055.94046192270 -0.000016186948 -1055.94045425220 0.000007670493 -1055.94046350559 -0.000009253388 -1055.94046377342 -0.000000267834 -1055.94046377432 -0.000000000898 -1055.94046377457 -0.000000000249 -1055.94046377461 -0.000000000042 -1055.94046377458 0.000000000034 -1055.94046377 12 1.050546551423e+03 -6.665601990054e+03 2.455091032105e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 939524096 MDV= 939343603 LenX= 939343603 LenY= 939255546 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 -18.782581 -18.726772 -13.985777 -9.952511 -9.943646 -9.929548 -9.927634 -9.917562 -9.917300 -9.916967 -9.916685 -9.916474 -9.915680 -9.915092 -9.911165 -9.908934 -9.908583 -9.908047 -9.907556 -9.906318 -9.905957 -9.905247 -9.905027 -9.903543 -9.880462 -0.945692 -0.898449 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1.103313 1.106280 1.121781 1.144126 1.145401 1.148286 1.164748 1.168173 1.168737 1.185181 1.198265 1.212834 1.217221 1.236162 1.260501 1.263821 1.277312 1.295033 1.306379 1.315242 1.357880 1.393316 1.396819 1.437833 1.484841 1.505987 1.514182 1.584073 1.665376 1.765290 22.295059 22.437279 22.480881 22.492660 22.568782 22.577092 22.579505 22.592736 22.615389 22.628599 22.645057 22.654437 22.664711 22.674021 22.690751 22.706573 22.712688 22.744574 22.783073 22.793379 22.804365 22.840811 31.547013 41.466352 41.553147 29.119215 29.118226 22.048445 15.959051 15.960491 15.958908 15.956849 15.952797 15.952740 15.952879 15.953211 15.953303 15.953005 15.952578 15.955232 15.955713 15.953810 15.954631 15.955712 15.955286 15.955439 15.954367 15.952696 15.953865 15.955724 2.527655 2.532437 1.704431 1.486254 1.483027 1.502046 1.513715 1.544872 1.655257 1.603065 1.651592 1.683379 1.520802 1.527225 1.584474 1.522685 1.473106 1.547814 1.425629 1.470906 1.429909 1.552694 1.483959 1.204109 1.201376 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1.973532 1.662830 1.629873 2.024600 1.945326 2.121939 2.046551 2.015496 2.008911 1.969804 1.617874 1.944666 2.132879 2.162077 1.870179 1.876738 1.975358 2.206624 1.862995 2.139354 2.098852 1.930960 1.853946 1.815745 2.004500 1.867277 1.676383 1.878076 2.171323 1.861028 2.320178 1.774274 2.050651 2.402291 2.395812 2.170746 2.217303 1.907354 2.832852 2.432201 2.993242 2.570306 2.529517 2.488168 2.539208 2.692707 2.330875 2.872578 2.495521 2.334689 2.389801 2.459592 2.324362 2.541071 2.445990 2.736145 2.456762 2.493574 3.126968 2.565176 2.673527 2.760816 2.941099 2.951816 2.771842 2.869762 2.725795 2.940783 2.927906 2.978453 2.876477 2.705347 2.862127 2.811046 2.778535 2.929561 2.813302 2.909457 2.787696 2.803028 2.794493 2.652176 2.855965 2.708733 2.720772 2.838036 2.634978 2.680144 2.657976 2.874689 2.909051 2.850558 2.975861 3.103622 2.921905 3.052400 2.899405 2.801378 2.917603 3.248050 3.031729 2.884621 2.955603 2.936358 2.919268 3.204368 2.947587 3.660429 4.691639 4.798717 57.410103 57.407227 57.410901 57.409369 57.410936 57.402424 57.404086 57.400029 57.413104 57.405660 57.405003 57.386291 57.397112 57.396440 57.404932 57.404463 57.390630 57.397191 57.384593 57.403515 57.383786 57.387818 80.070404 105.850518 105.847378 1.050546551423D+03 PT9865.400S 2017-07-30T19:50:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.431130 -0.454661 -0.279128 -0.004882 0.310837 0.319718 0.311122 -0.703883 -0.693694 0.108210 0.283716 0.178975 0.484806 -0.763440 -0.417952 -0.439468 -0.744313 -0.319508 -0.447633 -0.378113 -0.489893 -0.316092 -0.241398 -0.289194 -0.248457 0.247163 0.246885 0.237014 0.234790 0.260843 0.255322 0.218212 0.199857 0.228336 0.214094 0.202805 0.263725 0.224220 0.256421 0.251453 0.238349 0.246056 0.236192 0.230961 0.228166 0.232092 0.355480 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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 1.13233 0.85949 0.94318 0.90748 0.97165 1.12820 1.34507 0.27361 0.34869 0.54294 1.13229 0.85961 0.93411 0.91648 1.03590 1.09022 1.32592 0.33267 0.36386 0.51814 1.15930 0.83104 0.81936 0.79195 0.90841 1.19588 0.95037 0.12497 0.43948 0.16350 1.17435 0.81364 0.74737 0.53218 0.90715 0.91178 0.78387 -0.05650 -0.05685 0.23151 1.17434 0.81372 0.74643 0.42440 0.89236 0.91347 0.78270 -0.14213 -0.08507 0.19884 1.17438 0.81370 0.75180 0.42305 0.90167 0.91830 0.76599 -0.19970 -0.07587 0.20064 1.17444 0.81400 0.73566 0.47107 0.78305 0.86196 0.88855 -0.01758 0.04435 -0.00249 1.17420 0.81412 0.71859 0.70073 0.90931 0.86571 0.93053 0.16196 0.19113 0.24702 1.17425 0.81408 0.72035 0.74009 0.84974 0.95803 0.84703 0.09501 0.29579 0.12074 1.17436 0.81367 0.75023 0.49507 0.92480 0.89884 0.77943 -0.13155 -0.03982 0.21566 1.17439 0.81374 0.75332 0.43188 0.88951 0.92947 0.76338 -0.11813 -0.11245 0.20102 1.17435 0.81373 0.74993 0.50892 0.90597 0.92009 0.77812 -0.18527 -0.05175 0.20340 1.17435 0.81378 0.75389 0.43445 0.90900 0.92540 0.77292 -0.35458 -0.06938 0.19074 1.17431 0.81389 0.74233 0.63121 0.93377 0.92250 0.77846 0.23210 0.26630 0.24829 1.17443 0.81413 0.73969 0.63649 0.72654 0.92863 0.92115 0.06295 0.17333 0.16637 1.17449 0.81409 0.74918 0.61003 0.68694 0.92449 0.94797 0.04073 0.15464 0.23175 1.17423 0.81426 0.72354 0.70852 0.93641 0.91996 0.85873 0.24277 0.21062 0.14665 1.17436 0.81393 0.75016 0.55953 0.92962 0.92486 0.76479 0.13383 0.04227 0.25346 1.17436 0.81402 0.74758 0.57669 0.92884 0.92440 0.76993 0.16055 0.09092 0.24485 1.17436 0.81394 0.75199 0.56130 0.94141 0.91591 0.75939 0.18369 0.01633 0.25536 1.17437 0.81398 0.75087 0.56634 0.93309 0.91708 0.76524 0.19792 0.09634 0.25425 1.17441 0.81409 0.75278 0.53860 0.93076 0.91634 0.75838 0.11694 0.03115 0.24383 1.17442 0.81414 0.75520 0.53258 0.90771 0.93741 0.75610 -0.03181 0.14840 0.24305 1.17440 0.81410 0.75252 0.53736 0.91097 0.93667 0.75990 0.01699 0.11490 0.24846 1.17441 0.81413 0.75350 0.53722 0.91019 0.93784 0.75857 0.00528 0.11302 0.24208 0.50587 0.25163 0.50537 0.25007 0.51794 0.26097 0.51807 0.25314 0.50053 0.20928 0.51604 0.23584 0.51774 0.28109 0.51785 0.29243 0.51429 0.26375 0.51787 0.28139 0.50976 0.27392 0.50700 0.23964 0.50924 0.27602 0.51895 0.24029 0.51632 0.24137 0.51893 0.23414 0.51670 0.24134 0.51579 0.25392 0.51589 0.25635 0.51659 0.26054 0.51625 0.25595 0.46708 0.16284 0.48425 0.14994 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 O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.452634 -0.509202 -0.384257 0.011483 0.280938 0.326040 0.246992 -0.713296 -0.615106 0.119318 0.273875 0.182514 0.449439 -0.743160 -0.343723 -0.334311 -0.735678 -0.346793 -0.432123 -0.373688 -0.469475 -0.277280 -0.237197 -0.266268 -0.246240 0.242498 0.244554 0.221088 0.228793 0.290189 0.248120 0.201168 0.189719 0.221962 0.200741 0.216323 0.253355 0.214742 0.240763 0.242306 0.246935 0.241961 0.230287 0.227765 0.222873 0.227798 0.370085 0.365808 0.00000 -9.61162826e-01 8.49477472e-01 -1.37484428e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4430 2.1592 -0.3495 3.2791 -148.5749 -125.9546 -153.0482 19.7712 1.8817 5.6889 -6.0490 16.5713 -10.5223 19.7712 1.8817 5.6889 -212.0296 18.7306 -7.4997 8.5086 86.0466 -20.2222 -1.9806 2.7558 1.3035 19.2091 -7166.5659 -5105.7888 -463.6964 340.7141 -45.2568 -41.0277 -16.0431 -52.2911 -93.9287 -1760.0761 -1255.5933 -1158.0709 73.6157 55.7474 -24.2919 0 -1055.9404638 5.165E-9 3.901E-5 -4.4972792,12.3203511,-7.8230719,14.6993854,1.3990132,4.2295843 C01 [X(C22H23N1O2)] -0.9611628 0.8494775 -0.1374844 @ -0.000024103 -0.000161873 0.000028926 0.000051668 0.000089205 0.000050771 0.000103961 -0.000047424 0.000031043 0.000002643 -0.000016956 -0.000011110 -0.000025690 0.000040391 -0.000016060 -0.000031344 -0.000030210 -0.000022492 -0.000031775 -0.000034305 -0.000051818 0.000070608 0.000014101 0.000037653 -0.000011951 0.000001428 0.000033778 -0.000009394 0.000022288 0.000001067 -0.000033067 0.000023994 -0.000016762 0.000016730 -0.000038707 0.000019149 0.000006702 -0.000012431 -0.000000079 -0.000004306 0.000011118 0.000004644 -0.000077542 -0.000073049 0.000053339 -0.000092778 -0.000015685 -0.000030278 0.000025044 0.000142772 -0.000064230 0.000015146 -0.000014117 0.000015158 -0.000001390 -0.000020234 0.000003051 0.000009970 0.000010262 0.000009512 -0.000015230 0.000034772 -0.000008337 0.000009661 -0.000006314 -0.000003681 -0.000004195 -0.000015116 -0.000003906 0.000036151 0.000006226 0.000011973 -0.000047220 -0.000001101 -0.000006471 -0.000018663 -0.000003792 -0.000014670 -0.000027356 -0.000008363 -0.000006728 -0.000020092 0.000002012 0.000006566 0.000020670 0.000030234 0.000003694 -0.000023268 -0.000016448 -0.000014776 -0.000003911 0.000000136 0.000003307 -0.000013406 0.000001232 -0.000014051 -0.000021086 0.000021085 -0.000011486 -0.000026831 0.000010036 0.000002458 0.000028882 0.000027041 0.000003348 -0.000018990 -0.000041716 -0.000019179 -0.000009570 -0.000033710 0.000024390 0.000013370 -0.000050241 -0.000003318 -0.000005615 -0.000002268 -0.000006387 -0.000003658 0.000001613 -0.000005298 0.000007155 0.000021367 0.000008359 -0.000005263 -0.000003418 0.000008068 0.000004084 -0.000001268 0.000000357 0.000002350 -0.000004742 0.000000043 -0.000000463 0.000003737 -0.000003903 0.000002012 0.000006993 0.000006967 0.000183984 0.000170392 -0.000060375 -0.000002635 -0.000038948 0.000027775 310.2408999999998 AuxInfo=1/0/N:17,25,23,24,22,21,19,20,18,14,8,9,15,16,13,11,6,12,10,5,4,7,3,1,2/E:(13,14)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:48OONC3C3C3CCCC3C3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3;s6;s3s5;s4;s8s10;s5;s12;s6s13;s1s7;s2s7;s7;s10;s11;s12;s13;s18;s19s22;s20;s21s24;s8;s8;s9;s9;s3;s14;s15;s15;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000149308 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C22H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2408999999998 0 1 AuxInfo=1/0/N:17,25,23,24,22,21,19,20,18,14,8,9,15,16,13,11,6,12,10,5,4,7,3,1,2/E:(13,14)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:48OONC3C3C3CCCC3C3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3;s6;s3s5;s4;s8s10;s5;s12;s6s13;s1s7;s2s7;s7;s10;s11;s12;s13;s18;s19s22;s20;s21s24;s8;s8;s9;s9;s3;s14;s15;s15;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21516.inp" -scrdir="/scratch/" chk=000149308-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000149308 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000228 0.000059 0.090859 0.024969 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.363032e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2104.0239112099 296 692 296 89 89 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:17,25,23,24,22,21,19,20,18,14,8,9,15,16,13,11,6,12,10,5,4,7,3,1,2/E:(13,14)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:48OONC3C3C3CCCC3C3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3;s6;s3s5;s4;s8s10;s5;s12;s6s13;s1s7;s2s7;s7;s10;s11;s12;s13;s18;s19s22;s20;s21s24;s8;s8;s9;s9;s3;s14;s15;s15;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.681427 0.000000 3.841718 3.736846 0.000000 6.628757 6.968864 3.384048 0.000000 5.930984 5.844923 2.479647 1.408025 0.000000 8.071452 8.275739 4.682943 1.449932 2.483531 0.000000 2.532669 2.468311 1.489647 4.780657 3.885349 6.133522 0.000000 8.806984 9.374521 5.717637 2.440278 3.772591 1.521306 7.096178 0.000000 4.454618 4.495342 1.484023 2.556803 1.523963 3.888985 2.586157 4.984192 0.000000 6.464322 7.359611 3.843671 1.487472 2.644318 2.367838 5.024828 2.426659 3.202251 0.000000 7.834151 8.782926 5.211620 2.370704 3.755033 2.379241 6.426354 1.520363 4.571140 1.431225 0.000000 6.896129 6.273251 3.319864 2.454508 1.448317 2.839907 4.668302 4.346730 2.576459 3.901050 4.766020 0.000000 8.295198 7.706516 4.640752 2.850415 2.514343 2.439694 6.050334 3.898392 3.908406 4.309284 4.762510 1.453000 0.000000 8.794163 8.594792 5.190152 2.470941 2.887494 1.385135 6.664905 2.616514 4.408537 3.689138 3.741264 2.495183 1.435059 0.000000 1.460502 2.858012 2.546051 5.181852 4.484494 6.623685 1.566519 7.401866 3.016602 5.103260 6.504179 5.508584 6.885287 7.345206 0.000000 3.130272 1.482383 2.429078 5.626914 4.451457 6.879091 1.553422 8.040003 3.216408 6.168603 7.571302 4.824482 6.247738 7.142848 2.561907 0.000000 2.941826 3.039978 2.451329 5.597244 4.896512 6.873284 1.543777 7.709683 3.843303 5.677902 6.976323 5.655480 6.922044 7.447366 2.546921 2.534949 0.000000 5.501280 6.839906 3.681735 2.657380 3.382560 3.765605 4.514070 3.759662 3.294314 1.418389 2.456422 4.799328 5.486136 5.043403 4.276527 5.849864 5.063289 0.000000 8.334180 9.622464 6.186066 3.709819 5.046433 3.760770 7.241728 2.632106 5.653630 2.472050 1.405484 6.142772 6.164304 5.095464 7.126290 8.521123 7.655837 2.850435 0.000000 6.763799 5.605521 3.462101 3.785143 2.524158 4.274792 4.521167 5.782856 2.981549 5.152754 6.141832 1.436786 2.474398 3.789217 5.515947 4.210905 5.553806 5.846487 7.493686 0.000000 9.334066 8.401092 5.704173 4.283454 3.818284 3.753770 7.026876 5.109732 5.067674 5.740020 6.122753 2.493535 1.433277 2.495882 7.976534 6.968098 7.877013 6.912869 7.512823 2.829560 0.000000 6.190135 7.889542 4.962463 3.890438 4.770951 4.752601 5.612008 4.318688 4.677817 2.446404 2.810893 6.166275 6.736376 6.110914 5.170242 7.035964 5.962160 1.413329 2.453422 7.253189 8.168402 0.000000 7.602626 9.222184 6.079681 4.303209 5.457821 4.757556 6.890216 3.889200 5.693294 2.838529 2.433459 6.738223 7.028076 6.139089 6.549377 8.284587 7.210734 2.460632 1.416148 7.975656 8.433928 1.415786 0.000000 7.994848 6.534273 4.780288 4.925341 3.802940 5.108723 5.754103 6.625566 4.376664 6.364776 7.212061 2.471723 2.844628 4.279606 6.817602 5.224819 6.695613 7.170471 8.599661 1.396941 2.443817 8.565395 9.201483 0.000000 9.213028 7.907141 5.770297 5.132586 4.318724 4.902903 6.913182 6.344951 5.261065 6.618794 7.208909 2.870546 2.463463 3.774992 7.956560 6.551083 7.790168 7.639581 8.613058 2.453347 1.396092 8.976796 9.410563 1.429695 0.000000 9.488743 10.005222 6.282485 3.218938 4.490686 2.193556 7.677208 1.107630 5.745950 3.194698 2.188034 4.928211 4.319455 2.984125 8.108523 8.645800 8.117010 4.440475 2.982698 6.335408 5.394122 4.870220 4.291258 7.076786 6.677120 0.000000 9.528072 10.120623 6.557669 3.188338 4.440565 2.187322 7.918954 1.108058 5.648991 3.184926 2.190857 4.908121 4.319387 2.986815 8.116614 8.800960 8.646539 4.458340 3.011316 6.328238 5.409029 4.903017 4.326001 7.083410 6.691370 1.775712 0.000000 4.516899 4.130025 2.114510 3.386880 2.160356 4.576393 2.819934 5.782592 1.105729 4.175215 5.496916 2.709349 4.111051 4.861349 3.200832 2.911855 4.264480 4.289599 6.610037 2.654756 5.062542 5.643973 6.667819 3.966059 5.013945 6.591083 6.333030 0.000000 4.234307 4.873197 2.184509 2.677664 2.150988 4.081218 2.954294 4.912574 1.111325 2.850529 4.236883 3.418782 4.605360 4.850279 2.801479 3.813422 4.197756 2.642552 5.146893 3.985315 5.857612 3.933360 5.018560 5.364007 6.174229 5.774599 5.491396 1.762260 0.000000 4.313491 4.501340 1.026080 3.173706 2.640432 4.405757 2.111654 5.283483 2.103921 3.439391 4.715412 3.580025 4.707364 5.040585 3.084821 3.274880 2.471371 3.271926 5.616717 3.985684 5.846031 4.468704 5.512743 5.262218 6.083673 5.719437 6.224173 2.985283 2.621202 0.000000 9.887383 9.661613 6.266448 3.472798 3.984025 2.166345 7.745875 2.906872 5.504125 4.531702 4.287481 3.485073 2.189180 1.096818 8.438134 8.202010 8.482352 5.931236 5.531829 4.661264 2.718919 6.879966 6.719469 4.908922 4.110607 3.014852 3.029904 5.928614 5.919822 6.073990 0.000000 2.056954 3.912687 2.754614 4.852675 4.453105 6.293181 2.192778 6.869188 3.146708 4.478400 5.812760 5.671054 6.944233 7.189117 1.106332 3.511415 2.824366 3.447826 6.277330 5.944364 8.157717 4.177172 5.579706 7.307026 8.320296 7.552124 7.596015 3.637414 2.672233 2.967893 8.258446 0.000000 2.123662 3.105693 2.838017 5.050938 4.273797 6.470234 2.205310 7.306421 2.768145 5.087660 6.487719 5.243540 6.626604 7.131933 1.113622 2.756367 3.510861 4.393548 7.181952 5.216166 7.686814 5.362963 6.693659 6.500604 7.641800 8.122713 7.900919 2.669887 2.427802 3.570201 8.220608 1.800024 0.000000 4.059923 2.139855 2.702972 5.835801 4.628033 6.960726 2.178785 8.190524 3.670357 6.519305 7.863460 4.756308 6.092577 7.076687 3.511521 1.106955 2.680320 6.352482 8.880930 3.998993 6.666801 7.576075 8.752846 4.838056 6.151158 8.687461 9.005565 3.435721 4.470021 3.387330 8.087191 4.344282 3.805023 0.000000 3.637472 2.126701 2.615156 5.346099 4.070568 6.552994 2.194591 7.785350 2.861184 6.025788 7.417093 4.326726 5.762100 6.728562 2.875039 1.110116 3.494163 5.846679 8.445481 3.620829 6.433283 7.106293 8.306739 4.623380 5.973942 8.481517 8.440745 2.209162 3.474187 3.610656 7.779229 3.824118 2.623009 1.809238 0.000000 3.174848 3.996546 2.776257 5.448796 5.018599 6.718998 2.192414 7.355914 4.068034 5.259807 6.474822 5.968390 7.145524 7.462735 2.751740 3.504282 1.106019 4.488937 6.990750 6.116905 8.223405 5.200699 6.432290 7.330099 8.312391 7.717357 8.316429 4.708291 4.218556 2.451013 8.475510 2.578844 3.796570 3.729075 4.352892 0.000000 2.648304 2.691945 3.415795 6.642816 5.893042 7.945278 2.188899 8.779806 4.725567 6.685344 7.997738 6.614223 7.923121 8.506608 2.826931 2.760467 1.101060 5.965078 8.617187 6.374071 8.825297 6.771266 8.069970 7.458370 8.633831 9.204505 9.700178 4.993033 5.011642 3.556570 9.549400 3.256194 3.814746 2.958681 3.816423 1.781987 0.000000 3.995458 3.511036 2.631334 5.649681 4.907648 6.786789 2.184987 7.700800 4.111881 5.913442 7.141669 5.446002 6.619712 7.212848 3.511610 2.800648 1.105777 5.521442 7.916378 5.267391 7.455448 6.490417 7.628960 6.276903 7.318630 7.997422 8.684679 4.533683 4.691761 2.515770 8.197336 3.801144 4.360321 2.488965 3.756237 1.799230 1.797170 0.000000 4.415595 5.797047 2.909133 2.995906 3.254223 4.327252 3.523629 4.623135 2.691250 2.197897 3.460671 4.691446 5.632743 5.463658 3.186482 4.891060 4.147556 1.093069 3.942840 5.514546 7.015431 2.164443 3.440136 6.892954 7.555359 5.319487 5.344533 3.641848 1.992062 2.651737 6.449061 2.368216 3.367974 5.477310 4.945332 3.644618 4.992720 4.728708 0.000000 9.426152 10.701475 7.216438 4.546735 5.932587 4.296817 8.311272 2.913436 6.664902 3.466599 2.178059 6.908185 6.735969 5.522851 8.222360 9.575214 8.692511 3.946634 1.096249 8.303146 8.006758 3.448076 2.184439 9.325187 9.198221 3.007512 3.043895 7.600930 6.192275 6.622001 5.759868 7.369462 8.267162 9.898298 9.484014 8.010987 9.663914 8.904809 5.038896 0.000000 5.841059 4.531192 2.881501 4.143834 2.751404 4.927794 3.675272 6.380200 2.605623 5.339767 6.501403 2.188129 3.466708 4.675197 4.687266 3.171166 4.786006 5.776562 7.780441 1.093534 3.922251 7.185761 8.075223 2.156054 3.440956 6.982524 6.981395 2.071791 3.637595 3.609209 5.623407 5.259541 4.399499 3.022314 2.550137 5.465569 5.507336 4.584659 5.250550 8.678569 0.000000 10.363728 9.488972 6.689929 4.914136 4.693010 4.088045 8.052652 5.242679 6.037790 6.296378 6.449834 3.480288 2.182252 2.709649 8.985603 8.048787 8.852765 7.567491 7.793071 3.926308 1.096783 8.739209 8.843798 3.443458 2.167599 5.387213 5.413033 6.092505 6.760973 6.745238 2.469855 9.103555 8.701059 7.730356 7.526301 9.140135 9.826407 8.402742 7.792332 8.148744 5.018894 0.000000 5.803858 7.798117 5.287689 4.812210 5.520110 5.786857 5.657241 5.413172 5.158877 3.437625 3.906556 6.952102 7.652272 7.124283 5.001058 7.128427 5.893022 2.172913 3.443675 7.922865 9.080675 1.095725 2.177417 9.276724 9.802829 5.945841 5.986350 6.071870 4.342517 4.835384 7.932438 3.925702 5.286029 7.746621 7.288432 5.052244 6.564333 6.553308 2.480370 4.350211 7.723558 9.708791 0.000000 8.254824 10.056842 7.055560 5.397108 6.548600 5.793040 7.763565 4.802010 6.725093 3.934123 3.428731 7.833783 8.101841 7.165881 7.320746 9.200288 7.990044 3.449105 2.181855 9.067041 9.499092 2.179340 1.095646 10.296698 10.496509 5.096459 5.137961 7.690165 6.001774 6.467162 7.684137 6.294003 7.503354 9.695372 9.264451 7.133978 8.786701 8.450299 4.335487 2.517423 9.145651 9.873673 2.503781 0.000000 8.152988 6.376670 5.263674 5.901864 4.686201 6.180221 6.010743 7.700101 5.004091 7.303097 8.226465 3.462590 3.940306 5.375200 7.109621 5.210547 6.925438 8.001314 9.600856 2.164180 3.431825 9.410126 10.131541 1.095828 2.188645 8.153548 8.165835 4.437626 6.009262 5.843120 5.986095 7.733398 6.788232 4.738489 4.606589 7.686045 7.563075 6.478668 7.615399 10.360572 2.482620 4.343918 10.053373 11.224028 0.000000 10.165933 8.692780 6.789716 6.202967 5.414192 5.877680 7.872863 7.270285 6.325865 7.688227 8.219526 3.966001 3.457951 4.661053 8.952109 7.392498 8.713038 8.730129 9.619854 3.440861 2.167414 10.060418 10.461982 2.191815 1.095523 7.536653 7.557940 6.017915 7.246874 7.111414 4.811249 9.362208 8.627629 6.920135 6.811566 9.282678 9.515552 8.183728 8.649195 10.156725 4.337932 2.504515 10.894711 11.543051 2.515685 0.000000 1.000072 1.831859 4.017336 7.044841 6.177505 8.462983 2.589542 9.330709 4.690121 7.067564 8.472512 6.967499 8.403158 9.051460 1.980825 2.664111 3.029130 6.233381 9.082086 6.627554 9.323791 7.038571 8.440100 7.758340 9.053854 10.007827 10.056907 4.563449 4.661035 4.619745 10.146533 2.861511 2.449045 3.565144 3.217351 3.566803 2.551488 3.946860 5.140468 10.177567 5.623965 10.385746 6.725868 9.143561 7.785254 9.946459 0.000000 3.564847 0.987155 4.464835 7.611609 6.396193 8.861219 3.341624 10.041750 5.116760 8.125343 9.544897 6.641947 8.052722 9.055357 3.773167 2.050923 3.917077 7.694916 10.447798 5.788010 8.604511 8.791363 10.107019 6.547778 7.961504 10.680897 10.756162 4.585460 5.571934 5.282084 10.098279 4.852973 3.852639 2.436374 2.409486 4.924309 3.537712 4.227604 6.670906 11.518819 4.697922 9.698102 8.734491 10.966281 6.229708 8.655552 2.640659 0.000000 C22H23NO2 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 0 310.2408999999998 AuxInfo=1/0/N:17,25,23,24,22,21,19,20,18,14,8,9,15,16,13,11,6,12,10,5,4,7,3,1,2/E:(13,14)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:48OONC3C3C3CCCC3C3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3;s6;s3s5;s4;s8s10;s5;s12;s6s13;s1s7;s2s7;s7;s10;s11;s12;s13;s18;s19s22;s20;s21s24;s8;s8;s9;s9;s3;s14;s15;s15;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2334912 0.1816091 0.1062699 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= 19306 NPrTT= 98497 LenC2= 16633 LenP2D= 51666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 2.16D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 287 287 287 287 287 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1055.57104727450 -1055.70641585749 -0.135368582994 -1055.91510477238 -0.208688914893 -1055.92782884643 -0.012724074048 -1055.93685299619 -0.009024149760 -1055.94004794052 -0.003194944330 -1055.94010969972 -0.000061759196 -1055.94012123937 -0.000011539651 -1055.94036136908 -0.000240129712 -1055.94038951143 -0.000028142352 -1055.94038283083 0.000006680598 -1055.94039029375 -0.000007462912 -1055.94039053070 -0.000000236952 -1055.94039053175 -0.000000001054 -1055.94039053198 -0.000000000231 -1055.94039053208 -0.000000000101 -1055.94039053209 -0.000000000005 -1055.94039053 17 1.050546960306e+03 -6.665602759708e+03 2.455091497660e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285538 IEndB= 285538 NGot= 939524096 MDV= 939343111 LenX= 939343111 LenY= 939255054 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523316 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= 750000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 1.00D+03 2.04D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 1.83D+02 1.90D+00. 144 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 7.00D-01 8.06D-02. 144 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 1.91D-04 1.04D-03. 92 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 4.28D-08 1.53D-05. 8 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 4.59D-12 1.21D-07. 2 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 3.28D-15 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 678 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.882 -23.271 385.815 11.133 0.022 130.035 566.206 -57.087 744.860 39.666 1.480 215.958 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8588.600S 2017-07-30T20:26:30.000+02:00 -18.78258 -18.72677 -13.98577 -9.95251 -9.94364 -9.92954 -9.92763 -9.91756 -9.91729 -9.91695 -9.91667 -9.91646 -9.91568 -9.91508 -9.91117 -9.90893 -9.90859 -9.90805 -9.90755 -9.90631 -9.90595 -9.90524 -9.90502 -9.90354 -9.88046 -0.94569 -0.89845 -0.83109 -0.81057 -0.78559 -0.75334 -0.72865 -0.71083 -0.69334 -0.68621 -0.66099 -0.65102 -0.62903 -0.62198 -0.60660 -0.60391 -0.57418 -0.54257 -0.53855 -0.52397 -0.51555 -0.50748 -0.48477 -0.47021 -0.46357 -0.44659 -0.43343 -0.42671 -0.41966 -0.41239 -0.40889 -0.40511 -0.40299 -0.40023 -0.39431 -0.38835 -0.38081 -0.37120 -0.36542 -0.36097 -0.35142 -0.34639 -0.34475 -0.34229 -0.33097 -0.32661 -0.32439 -0.32038 -0.30913 -0.30760 -0.30690 -0.29846 -0.29156 -0.28944 -0.28202 -0.25685 -0.25454 -0.24168 -0.23489 -0.22455 -0.20544 -0.20154 -0.18808 -0.16757 -0.07899 -0.05220 -0.03945 -0.02132 -0.00419 0.01636 0.04428 0.05911 0.06951 0.08039 0.08872 0.09015 0.09411 0.10652 0.10929 0.11547 0.11589 0.11762 0.12221 0.12764 0.13023 0.13314 0.13439 0.13695 0.14346 0.14594 0.15612 0.15858 0.16800 0.16930 0.17819 0.18419 0.18740 0.19130 0.19580 0.20409 0.20594 0.20981 0.21708 0.21857 0.22063 0.22413 0.23334 0.23537 0.23914 0.24827 0.25025 0.25337 0.25936 0.26482 0.26964 0.27710 0.27934 0.28511 0.29395 0.29537 0.30143 0.30520 0.30829 0.31949 0.32126 0.33005 0.33240 0.33765 0.34220 0.34494 0.35025 0.35231 0.35344 0.36483 0.36734 0.36811 0.37281 0.37460 0.38142 0.38410 0.38901 0.39308 0.40102 0.40460 0.40902 0.41472 0.41887 0.41980 0.42374 0.42563 0.42589 0.43522 0.44016 0.44150 0.44811 0.45330 0.46405 0.47208 0.48052 0.48921 0.49388 0.50773 0.51430 0.52292 0.52895 0.53633 0.54375 0.55332 0.56452 0.56784 0.58061 0.58772 0.60013 0.61421 0.62303 0.62970 0.64022 0.65170 0.65900 0.66502 0.67626 0.68074 0.69297 0.71209 0.73677 0.74120 0.74712 0.75933 0.77888 0.78903 0.80286 0.82176 0.83060 0.84073 0.84920 0.85946 0.89448 0.90546 0.91947 0.93652 0.94178 0.94753 0.95245 0.95855 0.96234 0.97297 0.98400 1.00117 1.00502 1.01340 1.03301 1.03641 1.04570 1.05725 1.07669 1.08278 1.10331 1.10631 1.12183 1.14415 1.14541 1.14830 1.16476 1.16817 1.16874 1.18521 1.19827 1.21281 1.21722 1.23616 1.26050 1.26385 1.27735 1.29504 1.30639 1.31527 1.35791 1.39331 1.39685 1.43784 1.48484 1.50598 1.51420 1.58408 1.66538 1.76529 22.29507 22.43728 22.48089 22.49267 22.56879 22.57710 22.57951 22.59274 22.61540 22.62861 22.64506 22.65444 22.66472 22.67403 22.69076 22.70658 22.71269 22.74458 22.78308 22.79339 22.80437 22.84082 31.54702 41.46635 41.55315 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 O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.452637 -0.509203 -0.384239 0.011492 0.281079 0.326019 0.247250 -0.713260 -0.615282 0.119242 0.273752 0.182686 0.449315 -0.743145 -0.343698 -0.334402 -0.735754 -0.346720 -0.432063 -0.373834 -0.469437 -0.277215 -0.237263 -0.266310 -0.246261 0.242489 0.244549 0.221120 0.228833 0.290160 0.248118 0.201163 0.189695 0.221969 0.200741 0.216326 0.253350 0.214733 0.240778 0.242267 0.246993 0.241937 0.230273 0.227793 0.222897 0.227808 0.370083 0.365812 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 O N C C C C C C C C C C C C C C C C C C C C C C -0.082553 -0.143391 -0.094079 0.011492 0.281079 0.326019 0.247250 -0.226222 -0.165329 0.119242 0.273752 0.182686 0.449315 -0.495027 0.047160 0.088308 -0.051345 -0.105942 -0.189796 -0.126840 -0.227500 -0.046942 -0.009470 -0.043414 -0.018453 0.00000 6.52631682e-01 1.10307857e+00 1.47167932e-01 2.96882130e+02 -2.32710069e+01 3.85815044e+02 1.11333674e+01 2.24283570e-02 1.30034648e+02 -6.4222 -4.1000 -1.7314 0.0002 0.0004 0.0006 14.8521 30.7478 39.8005 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0674 30.7236 39.7921 60.0083 90.1951 91.4977 107.8636 126.8860 132.1602 159.0882 168.1194 196.6470 200.4132 224.5134 231.1375 259.5588 275.5981 289.5475 308.6738 326.0660 346.9377 348.7372 363.0451 379.2271 416.4277 423.3977 430.6211 447.3536 479.5436 492.2344 494.5539 539.6765 551.6748 559.0684 578.6823 581.5389 604.8715 618.1263 644.7042 676.2050 695.8964 710.4712 733.5215 740.5788 755.4829 773.5164 784.3839 805.4871 829.0430 858.4505 865.5891 869.9293 895.7505 914.1568 934.6161 937.7471 946.8711 952.4600 956.1789 964.8453 973.2289 975.0729 985.8390 986.8405 1001.7387 1008.9478 1029.7967 1034.4380 1056.0328 1089.3379 1096.4299 1123.8012 1135.8166 1137.3227 1150.8710 1161.2726 1171.5515 1176.2214 1178.4325 1189.8212 1195.0014 1213.8520 1225.7450 1237.0272 1256.1885 1257.9016 1278.1082 1286.6724 1303.1271 1328.7064 1345.5991 1356.1954 1381.1775 1385.3485 1396.9529 1398.5346 1416.4433 1419.3414 1432.2461 1438.0916 1444.7907 1453.4686 1457.6313 1460.0067 1463.1931 1471.0762 1473.6138 1480.5885 1510.5846 1531.1381 1583.2353 1586.5457 1615.8278 1618.9356 1640.2523 2919.9549 2937.4013 2961.6758 2979.3377 2984.2240 3009.5649 3022.7939 3028.9047 3035.6068 3074.6216 3114.7179 3118.5144 3121.9798 3122.9596 3131.4039 3135.0933 3152.1457 3155.1041 3166.9838 3171.4600 3396.6754 3481.8345 3600.9933 4.0265 5.6775 4.3270 4.8856 4.7434 3.9544 3.3829 3.9397 3.7106 2.1393 2.9269 4.5101 1.6516 2.6281 1.1436 2.5996 4.5330 3.1694 4.7986 3.7144 3.0346 3.0662 2.8737 3.9670 2.5375 2.5855 2.6437 3.0214 4.9113 2.1490 3.1748 4.6330 3.2224 4.5958 3.4963 3.7526 5.7997 1.2520 3.9147 4.0513 5.5036 4.0547 1.8309 2.7443 1.3805 1.9877 3.8009 2.8511 4.0540 1.4977 1.3708 4.7688 1.6732 1.7867 1.7016 1.4996 1.6957 2.1603 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