Gaussian 09 GINC-KIMIK2068 CBGUSER 000288941 EM64L-G09RevD.01 13-Apr-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 282.2307999999998 0 1 AuxInfo=1/0/N:11,18,23,9,16,17,21,22,6,7,13,14,19,20,4,5,8,10,15,3,12,2,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.3,19.3,21.3,23.1/rA:48O1NCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s3;s6s7;s3;s8;s1s8;s10;s10;s12;s13;s14;s16s17;s15;s15;s19;s20;s21s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s11;s11;s11;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23814.inp" -scrdir="/scratch/" chk=000288941.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 000288941 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 14 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 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 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 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 12 3 4 5 8 10 24 6 25 26 7 27 28 9 29 30 9 31 32 11 12 33 34 35 13 14 36 37 38 15 16 39 17 40 19 20 18 41 18 42 43 21 44 22 45 23 46 23 47 48 1.2094 1.5113 1.5051 1.5036 1.5606 1.5212 1.1275 1.5376 1.1122 1.111 1.5379 1.1113 1.1132 1.5331 1.1087 1.1049 1.5332 1.1047 1.1089 1.5258 1.5324 1.1239 1.1061 1.1055 1.4035 1.4028 1.1001 1.0954 1.0981 1.5032 1.3976 1.089 1.397 1.092 1.4008 1.4027 1.3981 1.0883 1.3986 1.0885 1.0877 1.3977 1.0895 1.3974 1.0931 1.3992 1.0887 1.3986 1.089 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 3 4 2 2 2 8 8 10 2 2 2 6 6 25 2 2 2 7 7 27 4 4 4 9 9 29 5 5 5 9 9 31 3 3 3 11 11 12 6 6 6 7 7 34 3 3 13 8 8 8 36 36 37 1 1 8 10 10 16 10 10 17 12 12 19 13 13 18 14 14 18 16 16 17 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 4 5 5 8 10 24 10 24 24 6 25 26 25 26 26 7 27 28 27 28 28 9 29 30 29 30 30 9 31 32 31 32 32 11 12 33 12 33 33 7 34 35 34 35 35 13 14 14 36 37 38 37 38 38 8 15 15 16 39 39 17 40 40 19 20 20 18 41 41 18 42 42 17 43 43 21 44 44 22 45 45 23 46 46 23 47 47 22 48 48 110.5241 111.3811 109.4447 110.582 110.3248 110.083 110.2186 107.0931 108.4628 109.7201 108.6191 112.4896 109.0258 110.0557 106.829 109.6888 112.6043 108.3616 109.8889 109.0443 107.1558 111.2221 109.2452 109.5714 109.6194 110.5998 106.4597 111.069 109.6739 109.2647 110.6208 109.5738 106.5251 113.7052 109.9966 107.7701 110.1937 107.7217 107.1935 109.6788 110.2313 110.236 110.2605 110.2307 106.1545 118.8382 121.7132 119.4466 111.3153 111.435 111.0436 106.6149 107.7456 108.4959 122.7099 120.5305 116.7558 120.173 120.2902 119.5364 120.1999 119.4489 120.3489 121.8764 118.2104 119.8962 120.2061 119.826 119.9678 120.21 119.8245 119.9653 119.7624 120.1275 120.11 119.9382 120.3526 119.7063 120.0387 119.4242 120.5346 120.089 119.9431 119.9677 119.9691 119.936 120.0929 120.0599 119.9552 119.9841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 10 10 10 24 24 24 2 2 8 8 24 24 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 3 3 3 12 12 12 33 33 33 3 3 11 11 33 33 3 3 14 14 3 3 13 13 1 1 8 8 10 10 39 39 10 10 40 40 12 12 20 20 12 12 19 19 13 13 41 41 14 14 42 42 15 15 44 44 15 15 45 45 19 19 46 46 20 20 47 47 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 8 10 24 8 10 24 6 25 26 6 25 26 7 27 28 7 27 28 11 12 33 11 12 33 11 12 33 13 14 13 14 13 14 9 29 30 9 29 30 9 29 30 9 31 32 9 31 32 9 31 32 7 34 35 7 34 35 7 34 35 6 34 35 6 34 35 6 34 35 36 37 38 36 37 38 36 37 38 1 15 1 15 1 15 16 39 16 39 17 40 17 40 19 20 19 20 18 41 18 41 18 42 18 42 21 44 21 44 22 45 22 45 17 43 17 43 16 43 16 43 23 46 23 46 23 47 23 47 22 48 22 48 21 48 21 48 179.7553 -58.0519 61.6181 57.8645 -179.9427 -60.2727 175.5105 56.4199 -61.6231 -61.4656 179.4438 61.4008 -175.7926 61.4985 -56.851 61.6933 -61.0156 -179.3651 60.5957 -175.2812 -58.733 -61.6594 62.4637 179.0119 -179.456 -55.3329 61.2153 138.4819 -42.0376 -99.1115 80.3691 17.8369 -162.6826 58.3126 -62.8246 -179.0968 177.1528 56.0156 -60.2566 -65.9813 172.8815 56.6093 -58.7225 178.6925 62.2725 65.5813 -57.0038 -173.4237 -177.2426 60.1723 -56.2476 -54.4897 67.0948 -176.04 66.4281 -171.9874 -55.1223 -176.4853 -54.9008 61.9643 54.6403 -66.9267 176.1938 176.676 55.109 -61.7705 -66.1727 172.2603 55.3809 73.6531 -167.4699 -46.3914 -50.3633 68.5136 -170.4079 -166.9907 -48.1137 72.9648 -121.2779 59.4312 4.857 -174.4339 121.8133 -57.4776 178.9889 -0.7672 -0.5036 179.7402 -179.0304 1.5196 0.4471 -179.0029 -140.1949 38.2996 39.1125 -142.3931 0.2159 -179.6993 179.9739 0.0587 -0.1024 179.7441 179.3426 -0.8109 179.1791 -0.1967 0.7095 -178.6664 -179.648 -0.2264 -1.1227 178.2989 0.132 -179.777 -179.9529 0.1381 -0.1888 179.7202 179.9649 -0.1261 0.0921 -179.7127 179.4721 -0.3328 0.7324 -179.7745 -178.6827 0.8104 -0.4841 179.8309 179.3207 -0.3644 0.0708 179.7558 -179.4215 0.2635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 286 288 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= 17766 NPrTT= 89811 LenC2= 15997 LenP2D= 50476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 7.88D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 286 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00310 0.00387 0.00408 0.00489 0.00543 0.00691 0.00901 0.01137 0.01292 0.01541 0.01626 0.01743 0.02001 0.02066 0.02082 0.02089 0.02091 0.02100 0.02104 0.02107 0.02109 0.02109 0.02114 0.02115 0.02116 0.02117 0.02119 0.02132 0.02158 0.02964 0.03559 0.03724 0.03907 0.04235 0.04426 0.04657 0.04895 0.04969 0.05075 0.05489 0.05616 0.05670 0.05747 0.05821 0.05994 0.06253 0.06623 0.06856 0.07781 0.07972 0.08076 0.08531 0.09057 0.09160 0.09197 0.11951 0.12427 0.15093 0.15730 0.15846 0.15914 0.15986 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16004 0.16019 0.16035 0.16122 0.17545 0.18128 0.18725 0.20979 0.21174 0.21960 0.21995 0.22000 0.22018 0.23336 0.23541 0.24073 0.24711 0.25361 0.25898 0.26750 0.27591 0.27721 0.28459 0.28712 0.29177 0.29456 0.30188 0.30528 0.30778 0.31128 0.31439 0.31802 0.31985 0.32216 0.32474 0.32523 0.32720 0.32734 0.33003 0.33030 0.33145 0.33177 0.33274 0.33832 0.33992 0.34214 0.34462 0.34592 0.34854 0.34889 0.34932 0.34972 0.34987 0.35010 0.35069 0.35170 0.36914 0.41579 0.41630 0.41692 0.41776 0.45258 0.45447 0.45507 0.45787 0.45849 0.45896 0.46046 0.47586 0.82714 RFO step: Lambda=-1.25574781D-07. 1 2 0.00172220 0.00000088 0.00000043 0.00000005 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 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 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-0.00004 0.00005 -0.00012 -0.00002 0.00007 -0.00002 0.00012 0.00002 0.00000 -0.00004 0.00016 0.00012 -0.00006 -0.00002 -0.00011 -0.00006 0.00009 -0.00004 0.00013 -0.00001 -0.00006 0.00008 -0.00011 0.00003 2.39074 2.83135 2.82435 2.81244 2.99976 2.89699 2.11856 2.91136 2.08285 2.12215 2.91651 2.12531 2.08422 2.91620 2.09257 2.09190 2.91523 2.09233 2.09293 2.90984 2.91196 2.09422 2.09734 2.09071 2.67690 2.68047 2.08120 2.08729 2.08445 2.85326 2.67085 2.07382 2.66707 2.06952 2.68650 2.68730 2.67046 2.07109 2.67387 2.07145 2.07104 2.66842 2.06951 2.66120 2.06946 2.67219 2.07030 2.67666 2.07026 2.07085 1.93216 1.98947 1.92000 1.94521 1.93767 1.91282 1.93801 1.85368 1.87303 1.95031 1.89505 1.92435 1.91925 1.90317 1.87002 1.94571 1.93522 1.91041 1.90512 1.88978 1.87573 1.93328 1.89994 1.90325 1.91412 1.93485 1.87721 1.94497 1.90201 1.89262 1.93558 1.90960 1.87734 1.98150 1.92235 1.85687 1.93683 1.90317 1.85712 1.90882 1.90951 1.93526 1.91098 1.93069 1.86805 2.09339 2.11788 2.07164 1.92813 1.92716 1.92794 1.87225 1.90070 1.90658 2.10857 2.08680 2.08780 2.10901 2.08681 2.08735 2.10507 2.07268 2.10514 2.15459 2.05482 2.07365 2.09579 2.09122 2.09617 2.09983 2.09005 2.09330 2.08498 2.09877 2.09943 2.10272 2.10352 2.07674 2.10734 2.05641 2.11942 2.09733 2.09193 2.09392 2.09469 2.09424 2.09425 2.09061 2.09553 2.09704 3.07038 -1.04251 1.02357 0.89486 3.06515 -1.15195 3.03922 0.91938 -1.12439 -1.02947 3.13388 1.09011 -3.08420 1.07251 -0.99389 1.01698 -1.10950 3.10728 0.98741 -3.11172 -1.10588 -1.18269 1.00136 3.00720 3.06972 -1.02941 0.97643 2.41891 -0.74849 -1.68990 1.42589 0.32893 -2.83847 1.00424 -1.10172 3.13814 3.11002 1.00406 -1.03927 -1.12754 3.04969 1.00636 -0.99148 -3.13310 1.11137 1.15232 -0.98930 -3.02802 -3.09394 1.04763 -0.99109 -0.94165 1.15138 -3.07536 1.15586 -3.03429 -0.97785 -3.05700 -0.96396 1.09248 0.93894 -1.15319 3.07539 3.06118 0.96905 -1.08555 -1.15391 3.03715 0.98254 1.25108 -2.96389 -0.85304 -0.92519 1.14302 -3.02931 -2.96531 -0.89710 1.21376 -1.91843 1.22969 0.29090 -2.84416 2.35907 -0.77600 3.10558 -0.03978 -0.01090 3.12693 -3.10814 0.05998 0.00796 -3.10710 -2.92477 0.19961 0.21038 -2.94842 0.00495 -3.14021 -3.13287 0.00515 0.00090 -3.14095 3.11547 -0.02638 3.12271 0.00314 -0.00150 -3.12107 -3.13017 0.00688 -0.00497 3.13208 0.00407 3.14075 -3.13394 0.00274 -0.00697 3.13954 3.13488 -0.00179 0.00685 -3.13194 3.12676 -0.01203 0.00607 -3.13810 -3.13082 0.00820 -0.00576 3.13953 3.13303 -0.00487 -0.00067 3.13722 -3.13968 -0.00179 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000014 0.005755 0.001722 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.352433e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 12 3 4 5 8 10 24 6 25 26 7 27 28 9 29 30 9 31 32 11 12 33 34 35 13 14 36 37 38 15 16 39 17 40 19 20 18 41 18 42 43 21 44 22 45 23 46 23 47 48 1.2652 1.4982 1.4945 1.4882 1.5874 1.5331 1.1211 1.5406 1.1022 1.123 1.5433 1.1247 1.1029 1.5432 1.1073 1.107 1.5427 1.1072 1.1075 1.5398 1.541 1.1082 1.1099 1.1064 1.4165 1.4184 1.1013 1.1046 1.1031 1.5098 1.4134 1.0974 1.4113 1.0951 1.4217 1.4221 1.4131 1.096 1.415 1.0962 1.096 1.4121 1.0951 1.4082 1.0951 1.4141 1.0956 1.4164 1.0955 1.0958 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 4 2 2 2 8 8 10 2 2 2 6 6 25 2 2 2 7 7 27 4 4 4 9 9 29 5 5 5 9 9 31 3 3 3 11 11 12 6 6 6 7 7 34 3 3 13 8 8 8 36 36 37 1 1 8 10 10 16 10 10 17 12 12 19 13 13 18 14 14 18 16 16 17 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 4 5 5 8 10 24 10 24 24 6 25 26 25 26 26 7 27 28 27 28 28 9 29 30 29 30 30 9 31 32 31 32 32 11 12 33 12 33 33 7 34 35 34 35 35 13 14 14 36 37 38 37 38 38 8 15 15 16 39 39 17 40 40 19 20 20 18 41 41 18 42 42 17 43 43 21 44 44 22 45 45 23 46 46 23 47 47 22 48 48 110.7124 113.9789 110.0153 111.4389 111.0168 109.5979 111.0512 106.2123 107.3168 111.7428 108.5801 110.2585 109.9659 109.0427 107.143 111.4776 110.8808 109.4591 109.153 108.2812 107.4705 110.7704 108.8573 109.049 109.6696 110.8596 107.5558 111.4363 108.9733 108.4415 110.9024 109.4131 107.5639 113.5332 110.1484 106.3926 110.9731 109.0287 106.4091 109.3699 109.4047 110.8839 109.4907 110.6203 107.0305 119.9431 121.345 118.6962 110.4733 110.4162 110.4624 107.2725 108.906 109.2368 120.8096 119.5564 119.6329 120.8374 119.566 119.5963 120.6113 118.7563 120.6146 123.4526 117.7296 118.8104 120.0795 119.818 120.1022 120.3113 119.7517 119.937 119.4608 120.2508 120.2878 120.4777 120.5221 118.9883 120.7419 117.8245 121.433 120.1674 119.8595 119.9728 120.0173 119.9903 119.9923 119.7835 120.0655 120.1507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 10 10 10 24 24 24 2 2 8 8 24 24 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 3 3 3 12 12 12 33 33 33 3 3 11 11 33 33 3 3 14 14 3 3 13 13 1 1 8 8 10 10 39 39 10 10 40 40 12 12 20 20 12 12 19 19 13 13 41 41 14 14 42 42 15 15 44 44 15 15 45 45 19 19 46 46 20 20 47 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 8 10 24 8 10 24 6 25 26 6 25 26 7 27 28 7 27 28 11 12 33 11 12 33 11 12 33 13 14 13 14 13 14 9 29 30 9 29 30 9 29 30 9 31 32 9 31 32 9 31 32 7 34 35 7 34 35 7 34 35 6 34 35 6 34 35 6 34 35 36 37 38 36 37 38 36 37 38 1 15 1 15 1 15 16 39 16 39 17 40 17 40 19 20 19 20 18 41 18 41 18 42 18 42 21 44 21 44 22 45 22 45 17 43 17 43 16 43 16 43 23 46 23 46 23 47 23 47 22 48 22 48 21 48 21 175.9556 -59.6926 58.6841 51.2982 175.65 -65.9733 174.1374 52.6782 -64.4215 -58.9821 179.5588 62.4591 -176.6971 61.4694 -56.9267 58.2739 -63.5596 178.0443 56.6035 -178.2524 -63.3172 -67.7289 57.4152 172.3504 175.9079 -58.948 55.9872 138.6359 -42.82 -96.7926 81.7514 18.889 -162.5669 57.5272 -63.1331 179.7931 178.1817 57.5214 -59.5524 -64.6143 174.7253 57.6516 -56.8096 -179.5136 63.6768 66.0185 -56.6855 -173.4951 -177.2739 60.022 -56.7876 -53.9464 65.975 -176.2014 66.2305 -173.8482 -56.0246 -175.1493 -55.228 62.5957 53.7968 -66.0717 176.2097 175.3873 55.5188 -62.1999 -66.1171 174.0144 56.2957 71.7413 -169.7594 -48.8206 -52.9598 65.5395 -173.5216 -169.8466 -51.3473 69.5915 -109.8792 70.5146 16.7138 -162.8924 135.1961 -44.4101 177.9426 -2.2697 -0.6399 179.1478 -178.0917 3.4297 0.4701 -178.0085 -167.534 11.4601 12.0772 -168.9287 0.2913 -179.9175 -179.4963 0.2949 0.0477 -179.9647 178.4979 -1.5145 178.9046 0.1757 -0.0792 -178.8081 -179.3353 0.402 -0.2931 179.4442 0.2357 179.9486 -179.5549 0.158 -0.4038 179.8835 179.6087 -0.1041 0.3928 -179.4445 179.141 -0.6962 0.3513 -179.799 -179.3764 0.4732 -0.3353 179.8845 179.5018 -0.2785 -0.0349 179.7452 -179.8846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.2307999999998 AuxInfo=1/0/N:11,18,23,9,16,17,21,22,6,7,13,14,19,20,4,5,8,10,15,3,12,2,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.3,19.3,21.3,23.1/rA:48O1NCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s3;s6s7;s3;s8;s1s8;s10;s10;s12;s13;s14;s16s17;s15;s15;s19;s20;s21s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s11;s11;s11;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.783533 0.000000 3.483167 1.511250 0.000000 5.931938 1.505136 2.478770 0.000000 5.353937 1.503566 2.490258 2.456193 0.000000 7.218074 2.488300 3.834710 1.537644 2.918533 0.000000 6.739555 2.486743 3.841850 2.919978 1.537885 2.506866 0.000000 2.411268 2.525370 1.560582 3.864667 2.953028 5.012155 4.332093 0.000000 7.653821 2.947070 4.371121 2.534080 2.532019 1.533139 1.533211 5.281151 0.000000 3.566643 2.488992 1.521234 2.912922 3.832279 4.292102 4.973955 2.527944 5.241484 0.000000 2.746063 3.054669 2.584176 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AuxInfo=1/0/N:11,18,23,9,16,17,21,22,6,7,13,14,19,20,4,5,8,10,15,3,12,2,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.3,19.3,21.3,23.1/rA:48O1NCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s3;s6s7;s3;s8;s1s8;s10;s10;s12;s13;s14;s16s17;s15;s15;s19;s20;s21s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s11;s11;s11;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.757829 0.000000 3.462262 1.498172 0.000000 5.881515 1.494525 2.462099 0.000000 5.390934 1.488222 2.504307 2.443555 0.000000 7.192874 2.512585 3.838747 1.540641 2.927377 0.000000 6.789380 2.505713 3.866364 2.914071 1.543335 2.518060 0.000000 2.443862 2.550050 1.587375 3.879980 2.952818 5.062368 4.372052 0.000000 7.678216 2.972531 4.390549 2.537981 2.549918 1.543213 1.542698 5.323072 0.000000 3.444367 2.498444 1.533056 2.936287 3.849027 4.310101 4.997789 2.572601 5.274084 0.000000 2.786353 3.054803 2.615867 4.469543 3.462735 5.362083 4.535120 1.539834 5.638667 3.176067 0.000000 1.265172 3.895749 2.565067 5.025091 4.384176 6.368478 5.862558 1.540993 6.730975 3.005540 2.538580 0.000000 3.633964 3.708544 2.554366 3.858373 4.973352 5.314234 6.197098 3.468323 6.332244 1.416549 4.302525 3.307454 0.000000 4.051339 2.970545 2.573830 3.342552 4.390418 4.362589 5.236959 3.349493 5.485202 1.418442 3.298247 3.936472 2.438888 0.000000 2.401003 4.622693 3.266741 5.541431 4.932621 6.963493 6.474545 2.637245 7.229162 3.824457 3.931236 1.509841 3.707930 5.025191 0.000000 4.357673 4.876464 3.860808 4.868276 6.241202 6.194202 7.356769 4.679828 7.386514 2.461047 5.254143 4.377835 1.413359 2.822328 4.828125 0.000000 4.712065 4.336961 3.870469 4.465163 5.783286 5.393924 6.563473 4.590495 6.669251 2.458186 4.466523 4.870404 2.817452 1.411348 5.900912 2.442527 0.000000 4.849322 5.135160 4.380320 5.127390 6.586963 6.234293 7.519742 5.145317 7.539291 2.847765 5.325989 5.059623 2.448797 2.451489 5.822491 1.413137 1.414964 0.000000 3.698634 4.542709 3.452150 5.347278 4.518150 6.685585 6.019545 3.070776 6.721740 4.392886 4.525867 2.582102 4.377101 5.696591 1.421668 5.650855 6.724810 6.711014 0.000000 2.809925 5.897906 4.460687 6.702447 6.325599 8.182491 7.867958 3.910621 8.555745 4.663038 5.044129 2.509966 4.165735 5.815393 1.422056 4.986562 6.430598 6.075436 2.447844 0.000000 4.853806 5.754734 4.715252 6.365036 5.657015 7.689638 7.092486 4.480056 7.670013 5.558372 5.935030 3.867196 5.296097 6.923037 2.459967 6.477056 7.863741 7.676602 1.412057 2.823324 0.000000 4.214486 6.871372 5.492901 7.534770 7.181215 9.016974 8.713921 5.090639 9.315912 5.768895 6.337261 3.817958 5.116452 7.015631 2.460234 5.899435 7.607446 7.120808 2.827259 1.408246 2.448598 0.000000 5.063827 6.813592 5.601753 7.389752 6.899168 8.800008 8.376825 5.324044 8.923960 6.156821 6.716455 4.352227 5.618648 7.506100 2.843754 6.587857 8.257944 7.860403 2.449559 2.446450 1.414069 1.416421 0.000000 3.830267 2.151305 1.121099 2.703385 2.817895 4.167255 4.241749 2.184111 4.610976 2.151810 3.536957 2.748780 2.605901 3.445445 2.885080 4.012382 4.599810 4.831700 2.751226 4.048760 3.847920 4.857286 4.777729 0.000000 5.786600 2.120901 2.631239 1.102210 3.393395 2.179018 3.916956 4.144177 3.495131 2.473320 4.663282 5.094791 3.254123 2.699109 5.675691 4.036814 3.598411 4.186546 5.700901 6.686009 6.713929 7.562761 7.578220 2.951322 0.000000 6.169593 2.158004 2.760899 1.122991 2.725460 2.182584 3.325755 4.198693 2.814101 3.384703 5.093312 5.178913 3.991721 4.121590 5.383708 5.090297 5.188409 5.610585 4.964579 6.504542 5.790638 7.150461 6.838638 2.522223 1.790436 0.000000 5.678373 2.161670 2.800651 2.743175 1.124668 3.360733 2.187629 3.320175 2.842862 4.229630 4.197957 4.527637 5.113538 5.041428 4.721511 6.460372 6.399949 7.016538 4.012256 6.092139 4.962484 6.754129 6.276533 2.649286 3.736739 2.542867 0.000000 4.929624 2.127184 2.734116 3.402347 1.102942 3.919336 2.160155 2.537397 3.490117 4.127951 2.839751 3.985407 5.286307 4.628261 4.652594 6.559260 6.037921 6.881626 4.335670 6.065954 5.559060 6.991698 6.780463 3.171887 4.227650 3.737235 1.796150 0.000000 7.230029 2.779132 4.119364 2.168545 3.342983 1.107340 2.806297 5.206683 2.181307 4.394381 5.192266 6.557378 5.529969 4.093510 7.361105 6.272074 5.044564 6.069070 7.257154 8.570389 8.372535 9.528718 9.443495 4.695962 2.486090 3.093593 4.048580 4.148892 0.000000 8.015168 3.457878 4.626841 2.170771 3.925020 1.106987 3.490872 5.983124 2.196251 4.912044 6.369714 7.190590 5.720996 4.964410 7.680074 6.473288 5.809466 6.518201 7.362117 8.825887 8.253042 9.576675 9.320079 4.808725 2.502022 2.485648 4.171294 4.963673 1.786369 0.000000 7.383164 3.450791 4.668435 3.911905 2.172315 3.491661 1.107210 4.955295 2.196507 5.933967 5.140760 6.405620 7.094195 6.258041 6.903783 8.316627 7.611374 8.548031 6.293923 8.319521 7.273671 9.081904 8.623181 4.922884 4.958783 4.133659 2.483246 2.481250 3.831713 4.353861 0.000000 6.809350 2.770926 4.145510 3.330931 2.165624 2.801511 1.107529 4.504251 2.177688 5.099329 4.288018 6.043244 6.419690 5.053018 6.878159 7.471436 6.330530 7.438489 6.618858 8.256533 7.801429 9.229145 9.031936 4.764687 4.154287 4.018825 3.093607 2.451804 2.635153 3.827256 1.786795 0.000000 3.195371 2.781154 2.177340 4.128995 2.596930 5.188491 4.037153 1.108210 5.130935 3.492696 2.170708 2.137205 4.334656 4.334302 2.760838 5.635199 5.633024 6.188067 2.726406 4.153438 4.091153 5.152654 5.130845 2.430381 4.641771 4.285689 2.764123 1.984801 5.459176 6.138649 4.397540 4.322140 0.000000 7.973569 3.403633 4.633335 2.825998 2.841642 2.179768 2.180429 5.619960 1.109864 5.610882 6.191769 6.918306 6.499046 6.055333 7.185920 7.619577 7.239982 7.952872 6.492844 8.484506 7.272393 9.091840 8.551911 4.583297 3.827423 2.642458 2.678584 3.836012 3.094088 2.499791 2.503242 3.092438 5.309352 0.000000 8.655971 3.967051 5.428134 3.505009 3.512319 2.196086 2.192284 6.302201 1.106359 6.238075 6.457614 7.751192 7.330459 6.290372 8.304115 8.314471 7.408090 8.354432 7.797240 9.641472 8.739470 10.414908 10.011077 5.706848 4.346558 3.834151 3.857044 4.329107 2.507730 2.567377 2.561175 2.500995 6.101876 1.781878 0.000000 2.549414 3.558582 2.964692 4.800991 4.295302 5.739723 5.316972 2.184112 6.262405 2.959640 1.101330 2.734960 3.991389 2.775788 4.233898 4.689513 3.707748 4.574514 5.080734 5.130317 6.464187 6.500531 7.075181 3.943810 4.742358 5.504397 5.048842 3.831494 5.453979 6.673641 6.038102 4.984722 3.085062 6.869853 7.062967 0.000000 2.922796 4.004611 3.564117 5.468245 4.114365 6.298366 5.133667 2.185808 6.395876 4.206060 1.104555 2.835948 5.219541 4.352400 4.149827 6.153732 5.435892 6.250080 4.752779 5.193058 6.117231 6.464738 6.861378 4.348344 5.738265 6.031768 4.781758 3.261169 6.128680 7.340290 5.555471 4.860022 2.458116 6.925631 7.170644 1.776333 0.000000 3.861702 2.637945 2.784837 4.031878 2.935380 4.651376 3.714910 2.185269 4.851087 3.444432 1.103054 3.497023 4.757977 3.345085 4.790443 5.711959 4.598130 5.650203 5.171084 5.996104 6.574379 7.239071 7.490102 3.788361 4.337469 4.792668 3.877508 2.373607 4.370930 5.706506 4.360854 3.300987 2.576791 5.532594 5.568756 1.793574 1.799895 0.000000 3.752709 4.012885 2.749166 4.147787 5.067239 5.673137 6.396252 3.587564 6.533282 2.178316 4.725734 3.214250 1.097423 3.435006 3.147250 2.175777 3.914829 3.440123 3.655723 3.517212 4.386271 4.265254 4.653696 2.347759 3.734005 3.991262 4.970774 5.384393 6.071450 6.048325 7.190764 6.781855 4.256932 6.523552 7.588032 4.599693 5.545503 5.253065 0.000000 4.454756 2.684898 2.765736 3.228834 3.975758 3.949002 4.602761 3.374639 4.963212 2.169317 2.958912 4.293564 3.426853 1.095139 5.507735 3.917171 2.182999 3.446986 6.075658 6.454585 7.381125 7.691164 8.101646 3.799033 2.814286 4.195161 4.817947 4.154438 3.478010 4.686138 5.623546 4.235303 4.247815 5.689179 5.666492 2.561594 4.001574 2.683724 4.333783 0.000000 4.927365 5.816850 4.730445 5.727594 7.129064 7.078986 8.289335 5.505516 8.263221 3.450056 6.195372 4.985891 2.176974 3.918278 5.177561 1.095974 3.438300 2.179830 5.996414 5.064275 6.621306 5.783334 6.526255 4.688481 4.903991 5.796644 7.231033 7.459820 7.235981 7.268758 9.221052 8.474915 6.406070 8.400278 9.209977 5.642433 7.035621 6.725164 2.500336 5.013054 0.000000 5.477983 5.001825 4.746794 5.112472 6.408082 5.800148 7.007564 5.372165 7.098138 3.448049 4.977812 5.743064 3.913600 2.174609 6.878234 3.437078 1.096166 2.179859 7.722602 7.416179 8.902952 8.632345 9.313404 5.568603 4.255830 5.952015 7.137735 6.633310 5.260054 6.193326 8.067812 6.621411 6.405086 7.782959 7.714355 4.144726 5.892177 4.981598 5.010969 2.513165 4.346457 0.000000 5.684467 6.199934 5.476206 6.116998 7.662062 7.141699 8.545147 6.199432 8.505281 3.943715 6.301901 6.024233 3.443268 3.445088 6.755585 2.181402 2.183445 1.095950 7.698396 6.860464 8.604830 7.857005 8.677507 5.905273 5.123119 6.596572 8.100551 7.958861 6.921276 7.340632 9.589660 8.422543 7.256141 8.933344 9.274217 5.470003 7.183232 6.630186 4.346054 4.354566 2.514943 2.514742 0.000000 4.064908 3.847021 3.048548 4.708583 3.569442 5.918505 5.026906 2.729637 5.789155 4.289129 4.159784 2.827896 4.578142 5.525493 2.191313 5.949869 6.705205 6.890725 1.095126 3.447523 2.166114 3.922168 3.434346 2.403435 5.241542 4.341285 3.003343 3.393581 6.515141 6.648842 5.231816 5.677229 2.093800 5.556952 6.840542 4.892202 4.422459 4.610434 3.995985 5.733357 6.442993 7.652298 7.937098 0.000000 2.441324 6.280579 4.803940 7.118376 6.862735 8.599386 8.384705 4.183599 9.093743 4.723392 5.062915 2.661316 4.172414 5.692409 2.162252 4.740412 6.123143 5.704768 3.429029 1.095118 3.918111 2.188825 3.448787 4.598773 6.973042 7.057099 6.781079 6.560306 8.869421 9.256072 8.911440 8.651781 4.636887 9.130235 10.161323 4.931490 5.184324 6.088088 3.735900 6.378003 4.784451 7.044776 6.387384 4.339792 0.000000 5.824400 6.065642 5.240143 6.568816 5.761889 7.774714 7.078928 5.120360 7.588598 6.227498 6.580566 4.754359 6.045253 7.598823 3.450628 7.276188 8.610489 8.475748 2.175904 3.918856 1.095556 3.441980 2.178934 4.302838 7.041321 5.871615 4.908043 5.736295 8.552629 8.287667 7.132706 7.895061 4.563046 7.057945 8.618687 7.216523 6.763250 7.094428 5.123333 7.986600 7.434443 9.645353 9.427940 2.488278 5.013592 0.000000 4.861753 7.861670 6.444901 8.484156 8.242334 9.988965 9.777917 6.049449 10.353664 6.556425 7.216516 4.683558 5.760719 7.746137 3.451205 6.340444 8.188930 7.562102 3.922793 2.173864 3.441729 1.095535 2.181243 5.839072 8.429197 8.104363 7.832744 8.052120 10.481330 10.513559 10.167922 10.271244 6.184895 10.131570 11.455720 7.274542 7.316308 8.163363 4.934867 8.488721 6.062952 9.195899 8.183497 5.017689 2.527012 4.347857 0.000000 6.133588 7.771593 6.608967 8.254635 7.802410 9.639244 9.239547 6.395619 9.721155 7.155481 7.800870 5.447938 6.539339 8.523284 3.939603 7.447952 9.240278 8.767164 3.442193 3.439720 2.180172 2.183205 1.095850 5.721412 8.453996 7.611818 7.092087 7.724001 10.343299 10.095983 9.431591 9.954492 6.151873 9.259233 10.797330 8.170559 7.930712 8.555188 5.523695 9.141249 7.280651 10.308410 9.542759 4.336198 4.358562 2.510410 2.514480 0.000000 0.3240178 0.1962121 0.1510505 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= 272 272 272 273 273 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= 17766 NPrTT= 89811 LenC2= 15870 LenP2D= 49913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.68D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 270 270 270 270 270 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -943.479181517793 -943.629270303077 -0.150088785285 -943.796423563145 -0.167153260067 -941.812263265061 1.984160298084 -943.631424249432 -1.819160984371 -943.888880115362 -0.257455865930 -943.899353331275 -0.010473215913 -943.900389086276 -0.001035755001 -943.900594426211 -0.000205339935 -943.900898863466 -0.000304437255 -943.900902821232 -0.000003957767 -943.900902304944 0.000000516289 -943.900907549400 -0.000005244456 -943.900907875820 -0.000000326420 -943.900907883110 -0.000000007290 -943.900907883405 -0.000000000295 -943.900907883460 -0.000000000055 -943.900907883457 0.000000000003 -943.900907883 18 9.397332149350e+02 -6.084689258878e+03 2.255773357345e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257206 IEndB= 257206 NGot= 402653184 MDV= 402491299 LenX= 402491299 LenY= 402412458 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. -8.56126031e-02 1.00651577e+00 -1.08188733e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 7 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 0.014577334 -0.060969157 0.045914976 0.011870019 0.004382926 -0.008756948 -0.006616864 0.007339404 -0.003838701 -0.008048352 -0.008989564 0.008126732 -0.006775310 -0.007132654 0.012567515 -0.003627681 -0.002746627 -0.003187400 0.001238583 0.003984191 0.004425309 0.001578488 0.008069805 0.008440239 -0.005701590 0.003942926 -0.000380128 0.005795871 0.011240923 -0.002696298 -0.006560436 -0.003308995 0.004190205 -0.011120380 0.057498882 -0.041237556 0.003598468 0.000781522 -0.001851120 -0.006069799 0.003343833 0.006931206 -0.005919506 -0.004403230 0.006925492 0.005989455 -0.005726600 -0.005857808 -0.007345720 -0.002941525 0.004304815 -0.001606330 -0.010060220 -0.002279068 -0.004469673 0.007293374 0.000585781 0.003208850 -0.010109512 0.001153592 0.001868034 0.010094487 -0.001226498 0.004166420 -0.008810198 -0.002988734 0.007469307 0.004144821 -0.008073000 -0.004363878 -0.001494079 0.003097256 0.002446023 0.005444537 0.001583063 0.004711841 0.003404304 -0.001860133 0.002938911 -0.000014743 -0.005626364 -0.004617838 0.001387451 -0.004941950 0.001928055 -0.000040711 0.000407264 0.000143217 -0.000166640 -0.002220465 0.001439362 0.002030720 -0.000087338 0.001224458 -0.001370296 -0.001097633 0.000981787 -0.009484708 -0.003662191 0.002459714 -0.000061176 -0.001441316 -0.001008382 0.000669392 0.000268218 0.001026583 -0.001309962 -0.000362517 0.003738514 0.001843483 0.004430244 -0.002708464 0.003203239 -0.000930746 0.002506059 0.003089244 -0.002457940 -0.001004881 0.001692387 -0.000077779 0.002952592 -0.002850828 -0.003494550 -0.004142268 -0.002212451 0.002022780 -0.001207322 -0.005385896 -0.001380414 -0.001942356 0.003028892 0.001650029 -0.001156837 -0.001089896 0.001239578 0.001003888 0.004596756 -0.000828368 0.002271951 -0.003085047 -0.002356431 0.002880082 0.001257217 -0.003064900 0.060969157 0.009896653 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -943.913153683153 -943.913172754489 -0.000019071335 -943.913171867122 0.000000887366 -943.913175243779 -0.000003376657 -943.913769163526 -0.000593919747 -943.913776607451 -0.000007443924 -943.913776213936 0.000000393514 -943.913776684442 -0.000000470505 -943.913776704113 -0.000000019671 -943.913776707587 -0.000000003474 -943.913776708039 -0.000000000452 -943.913776708130 -0.000000000091 -943.913776708131 0.000000000000 -943.913776708 13 9.388985981320e+02 -6.029232640504e+03 2.228603727149e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257206 IEndB= 257206 NGot= 402653184 MDV= 402491299 LenX= 402491299 LenY= 402412458 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 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 -18.748488 -13.990576 -9.983526 -9.938265 -9.923616 -9.922563 -9.922132 -9.919764 -9.917966 -9.917475 -9.913821 -9.913146 -9.910424 -9.906734 -9.900036 -9.899549 -9.898948 -9.897892 -9.894050 -9.891821 -9.890235 -9.888241 -9.871219 -0.944122 -0.843522 -0.788429 -0.770604 -0.734511 -0.707650 -0.691242 -0.686392 -0.681503 -0.669451 -0.665699 -0.612844 -0.593940 -0.564379 -0.559574 -0.555026 -0.538981 -0.538030 -0.513361 -0.491186 -0.487377 -0.466371 -0.447481 -0.441796 -0.423771 -0.420352 -0.410851 -0.403598 -0.401193 -0.397602 -0.393058 -0.384573 -0.380681 -0.376361 -0.367115 -0.364195 -0.357332 -0.353180 -0.348145 -0.341843 -0.334326 -0.329286 -0.319464 -0.315964 -0.312977 -0.309846 -0.301643 -0.301208 -0.297439 -0.290326 -0.283036 -0.280026 -0.270402 -0.265392 -0.239857 -0.235956 -0.218584 -0.213407 -0.197353 -0.168035 -0.094166 -0.049549 -0.033371 -0.030502 -0.010470 0.059646 0.080710 0.087841 0.090364 0.095051 0.101332 0.102982 0.109666 0.110698 0.114816 0.120525 0.124226 0.126765 0.132609 0.135617 0.136599 0.140192 0.144885 0.152982 0.158718 0.160799 0.165332 0.168074 0.172569 0.178256 0.181870 0.186144 0.187673 0.190432 0.200614 0.202397 0.205561 0.207475 0.210601 0.215473 0.218424 0.226088 0.226785 0.234834 0.236817 0.243262 0.248528 0.260077 0.262364 0.270821 0.273245 0.275794 0.281841 0.287327 0.290863 0.300473 0.303231 0.307725 0.313682 0.317434 0.323712 0.331714 0.335502 0.344514 0.346022 0.350421 0.357726 0.359358 0.365157 0.366533 0.367858 0.374663 0.378901 0.388842 0.391160 0.394776 0.398733 0.403322 0.407845 0.408965 0.414963 0.422594 0.422999 0.430911 0.432992 0.435671 0.444706 0.453309 0.456762 0.471052 0.477146 0.479252 0.492175 0.495564 0.506951 0.512089 0.519402 0.528204 0.544388 0.546174 0.566160 0.575991 0.579412 0.595583 0.600094 0.604856 0.613346 0.616554 0.627865 0.635325 0.655819 0.659930 0.663238 0.684591 0.687551 0.706711 0.718902 0.742884 0.761736 0.772647 0.798035 0.821559 0.824672 0.837650 0.862729 0.871730 0.879768 0.897789 0.902910 0.918900 0.930730 0.943563 0.952578 0.962822 0.969839 0.978502 0.983994 0.991371 1.023954 1.031542 1.055968 1.060233 1.064250 1.082652 1.103012 1.108061 1.112597 1.123540 1.130873 1.133354 1.152159 1.165742 1.174644 1.181304 1.188245 1.194957 1.212896 1.217907 1.222116 1.246939 1.265854 1.282771 1.299644 1.325983 1.344832 1.377985 1.393903 1.418933 1.432771 1.483169 1.502270 1.532515 1.662755 1.743098 22.318603 22.366705 22.492691 22.518030 22.543964 22.563598 22.567661 22.590226 22.600890 22.610696 22.634064 22.657802 22.668652 22.676982 22.681215 22.682989 22.696773 22.710303 22.728783 22.769600 22.797165 31.585792 41.571899 29.116585 22.048706 15.954921 15.958112 15.953160 15.954371 15.955976 15.955512 15.957857 15.955613 15.954256 15.956191 15.957713 15.954168 15.955627 15.956018 15.955736 15.954357 15.954014 15.957555 15.958341 15.957528 15.956025 2.612778 1.660798 1.508860 1.483836 1.415574 1.535210 1.590424 1.617752 1.457574 1.557004 1.602649 1.484942 1.547563 1.467174 1.427476 1.481222 1.514783 1.440381 1.473742 1.225763 1.158747 1.124668 1.305122 1.068758 1.236322 1.173956 1.385242 1.255123 1.154244 1.280847 1.167071 1.205591 1.222773 1.188095 1.427332 1.406173 1.242100 1.369272 1.408672 1.197897 1.207759 1.379376 1.186407 1.338021 1.289346 1.213147 1.220398 1.397625 1.342223 1.340612 1.340919 1.161270 1.420602 1.430001 1.170566 1.321189 1.141516 1.234977 2.329263 1.662229 1.752858 1.383258 1.425831 1.388714 1.739106 1.152082 1.094658 1.561553 1.246523 1.510072 1.156193 1.294935 1.371019 1.188782 1.167706 1.157572 1.147996 1.120454 1.123487 1.288818 1.159966 1.138798 1.208492 1.205450 1.457339 1.251977 1.402637 1.440891 1.318077 1.385221 1.567055 1.405731 1.393281 1.409771 1.328924 1.334494 1.276129 1.182969 1.378037 1.271121 1.385342 1.179836 1.597219 1.357986 1.156634 1.358960 1.358568 1.429696 1.338862 1.285661 1.382668 1.407417 1.500962 1.354776 1.482763 1.433203 1.566545 1.480698 1.462983 1.601051 1.730685 1.512227 1.363841 1.615695 1.856455 1.608362 1.697396 1.664447 1.687254 1.742143 2.045092 1.692576 1.657472 1.716083 1.691697 1.914605 1.981220 1.882381 1.920872 1.942378 2.236569 2.196646 1.802856 2.108940 2.017227 2.075571 2.015441 2.144973 2.209989 2.067462 1.731801 2.217628 2.382207 1.917485 2.024798 2.262843 2.153058 2.159841 2.112985 2.011942 2.234654 2.211461 2.191234 2.051446 2.282878 1.790126 2.419753 3.149575 2.336692 2.546867 2.285655 2.077050 2.004658 1.934270 2.139155 2.415282 2.618440 2.649052 2.374457 1.957595 2.478915 2.436124 2.370871 2.691558 2.715903 2.604231 2.692715 2.751929 2.882297 2.933007 2.978163 2.927915 2.839360 2.958006 2.949660 3.030417 2.977581 2.930924 3.021459 2.883105 3.004478 2.938638 3.002186 2.844953 2.725128 2.669185 2.662177 2.627922 2.690027 2.663437 2.801020 2.698755 2.727977 2.768711 2.813756 2.708242 2.670034 2.847129 2.788210 2.774718 2.881508 2.844164 2.829920 2.790119 2.767483 2.938464 2.781916 2.958142 2.868799 2.917666 2.952432 3.030929 4.107686 5.192401 57.409765 57.405750 57.412411 57.414705 57.406069 57.410771 57.406215 57.408149 57.407299 57.396732 57.404192 57.397871 57.394019 57.372116 57.393115 57.391825 57.385939 57.394544 57.401563 57.381242 57.384037 80.070989 105.842101 9.388985981320D+02 PT10011.100S 2018-04-14T00:38:19.000+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 N 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 -0.143459 -0.140502 -0.163803 -0.372804 -0.349538 -0.411876 -0.414107 -0.247013 -0.404083 0.441702 -0.766570 0.056753 -0.451662 -0.365925 0.342712 -0.241330 -0.258235 -0.250551 -0.397264 -0.381300 -0.244221 -0.245124 -0.233549 0.233932 0.241959 0.186059 0.180746 0.205614 0.207410 0.195009 0.192441 0.205993 0.223867 0.193721 0.215078 0.263887 0.225075 0.233408 0.255527 0.272440 0.228578 0.229185 0.230454 0.238529 0.275545 0.234141 0.237408 0.235747 0.00000 -9.92256 -9.92213 -9.91976 -9.91797 -9.91748 -9.91382 -9.91315 -9.91042 -9.90673 -9.90004 -9.89955 -9.89895 -9.89789 -9.89405 -9.89182 -9.89023 -9.88824 -9.87122 -0.94412 -0.84352 -0.78843 -0.77060 -0.73451 -0.70765 -0.69124 -0.68639 -0.68150 -0.66945 -0.66570 -0.61284 -0.59394 -0.56438 -0.55957 -0.55503 -0.53898 -0.53803 -0.51336 -0.49119 -0.48738 -0.46637 -0.44748 -0.44180 -0.42377 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0.86590 0.92053 0.12913 0.08380 0.19483 1.17429 0.81421 0.72292 0.63052 0.86675 0.90645 0.88692 0.10053 0.15844 0.14841 1.17431 0.81391 0.71893 0.64844 0.85921 0.90561 0.86048 0.10988 0.14239 0.01037 1.17430 0.81428 0.72410 0.61321 0.90488 0.87421 0.87638 0.18710 0.11840 0.11349 1.17439 0.81385 0.75234 0.42423 0.86600 0.88541 0.83358 -0.05555 -0.13777 0.00661 1.17420 0.81428 0.72072 0.72264 0.90978 0.94131 0.86833 0.19870 0.24029 0.16611 1.17464 0.81360 0.78711 0.41019 0.88349 0.80628 0.76015 0.06737 0.08445 0.11221 1.17438 0.81399 0.75145 0.56351 0.86899 0.91114 0.83509 0.21250 0.10838 0.20441 1.17437 0.81397 0.75161 0.55126 0.86877 0.91466 0.83307 0.19360 0.02360 0.23291 1.17438 0.81381 0.75289 0.47395 0.87411 0.90075 0.82473 -0.02446 -0.19441 0.10472 1.17441 0.81413 0.75474 0.52537 0.86166 0.90692 0.83616 0.11420 0.04822 0.19033 1.17441 0.81411 0.75352 0.53598 0.86988 0.90914 0.82711 0.17472 0.03955 0.14976 1.17442 0.81416 0.75476 0.54188 0.85490 0.92225 0.82529 0.08229 0.14777 0.12637 1.17439 0.81396 0.75319 0.56584 0.88851 0.90883 0.81000 0.15053 0.13169 0.16747 1.17440 0.81399 0.75535 0.55959 0.86150 0.93376 0.80799 0.07683 0.20806 0.16327 1.17440 0.81410 0.75363 0.53255 0.87039 0.91852 0.81861 0.03593 0.14937 0.18602 1.17441 0.81413 0.75442 0.53719 0.88767 0.90423 0.81430 0.14633 0.05555 0.14743 1.17444 0.81413 0.75853 0.53763 0.88326 0.89510 0.81474 0.14621 0.00738 0.19821 0.51552 0.24828 0.51650 0.23864 0.51056 0.31706 0.51023 0.32123 0.52094 0.25469 0.51208 0.28120 0.51372 0.29198 0.51393 0.29421 0.51192 0.28312 0.51648 0.25426 0.51318 0.29778 0.51555 0.26893 0.50844 0.22312 0.51035 0.27155 0.50973 0.26076 0.51619 0.24550 0.51394 0.22220 0.51650 0.26032 0.51657 0.26046 0.51616 0.25837 0.51744 0.24671 0.50952 0.21020 0.51573 0.25423 0.51538 0.25144 0.51538 0.25137 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 N 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 -0.198058 -0.124246 -0.187853 -0.365346 -0.367766 -0.406419 -0.409431 -0.243541 -0.400353 0.436906 -0.756369 0.100504 -0.443844 -0.357832 0.299539 -0.226133 -0.248177 -0.244083 -0.364408 -0.354740 -0.253536 -0.235672 -0.229624 0.236198 0.244858 0.172386 0.168542 0.224375 0.206722 0.194304 0.191867 0.204966 0.229260 0.189042 0.215528 0.268441 0.218100 0.229513 0.238308 0.263856 0.223178 0.222964 0.225473 0.235845 0.280284 0.230040 0.233182 0.233251 0.00000 8.80092215e-02 1.12777816e+00 -9.92513320e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2237 2.8665 -2.5227 3.8251 -126.6973 -129.6821 -141.1701 2.3432 -10.0555 4.6016 5.8192 2.8344 -8.6536 2.3432 -10.0555 4.6016 69.6612 -36.6011 -7.5348 -0.5028 -14.7762 -34.8219 7.0829 5.6709 -21.8262 7.0370 -5517.4649 -3327.7921 -1275.5806 270.2156 -157.7336 401.7376 19.7378 47.5626 -24.6632 -1472.7420 -1173.5188 -796.6199 -64.4457 -28.2528 129.4433 0 -943.9137767 4.807E-9 1.46E-5 4.326426,2.1073065,-6.4337325,1.742116,-7.4760066,3.4211522 C01 [X(C21H25N1O1)] 0.0880092 1.1277782 -0.9925133 @ -0.000034122 0.000026743 -0.000030026 -0.000021029 -0.000001498 0.000022406 0.000006852 -0.000037107 -0.000026115 -0.000016393 0.000021963 -0.000039530 -0.000006619 0.000015343 0.000010490 0.000008589 0.000003010 0.000012370 -0.000006821 0.000012156 -0.000000761 0.000038298 -0.000024325 0.000025543 0.000008434 0.000000836 -0.000000961 0.000012680 0.000033348 0.000002089 -0.000000113 0.000002066 -0.000000951 -0.000008039 -0.000034101 0.000082274 0.000011778 -0.000001557 0.000001033 0.000003771 -0.000008261 0.000017111 0.000003494 0.000040930 -0.000024754 0.000004484 0.000006272 -0.000011344 -0.000003689 -0.000009657 -0.000008418 -0.000016888 -0.000005185 0.000001053 -0.000017297 -0.000030575 0.000021201 0.000013329 -0.000020863 -0.000009309 0.000013068 -0.000003760 -0.000012596 0.000002093 -0.000014621 -0.000000195 0.000004132 0.000010603 -0.000004267 0.000018808 0.000000363 -0.000000388 -0.000000948 0.000021274 0.000003512 -0.000001991 0.000004163 0.000004960 0.000005160 -0.000008340 0.000005525 -0.000009794 0.000000135 -0.000004504 0.000000443 0.000002571 0.000002547 0.000002026 0.000004531 0.000000589 -0.000005317 0.000006484 0.000002617 0.000004578 -0.000000932 0.000000868 0.000011295 -0.000005393 -0.000025065 0.000003734 0.000004552 0.000004572 0.000002833 0.000000003 0.000003750 -0.000010649 -0.000000442 0.000001281 0.000000014 -0.000015357 -0.000002653 0.000007794 -0.000000775 -0.000003761 0.000001798 0.000002166 0.000003526 0.000000919 0.000000510 0.000003954 -0.000003489 -0.000000408 -0.000003175 -0.000003007 0.000001444 -0.000001641 -0.000002097 0.000000641 -0.000003665 -0.000016168 0.000002401 -0.000005728 -0.000006001 0.000001981 -0.000006755 0.000000015 0.000001297 -0.000000617 -0.000000133 -0.000003712 -0.000004452 0.000000188 -0.000000916 -0.000001640 282.2307999999998 AuxInfo=1/0/N:11,18,23,9,16,17,21,22,6,7,13,14,19,20,4,5,8,10,15,3,12,2,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.3,19.3,21.3,23.1/rA:48O1NCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s3;s6s7;s3;s8;s1s8;s10;s10;s12;s13;s14;s16s17;s15;s15;s19;s20;s21s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s11;s11;s11;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000288941 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2307999999998 0 1 AuxInfo=1/0/N:11,18,23,9,16,17,21,22,6,7,13,14,19,20,4,5,8,10,15,3,12,2,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.3,19.3,21.3,23.1/rA:48O1NCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s3;s6s7;s3;s8;s1s8;s10;s10;s12;s13;s14;s16s17;s15;s15;s19;s20;s21s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s11;s11;s11;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24703.inp" -scrdir="/scratch/" chk=000288941-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 000288941 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 14 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 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 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 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 (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| 0.000591 0.000093 0.064987 0.024922 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.073481e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1917.8166267846 280 652 280 83 83 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 0 282.2307999999998 AuxInfo=1/0/N:11,18,23,9,16,17,21,22,6,7,13,14,19,20,4,5,8,10,15,3,12,2,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.3,19.3,21.3,23.1/rA:48O1NCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s3;s6s7;s3;s8;s1s8;s10;s10;s12;s13;s14;s16s17;s15;s15;s19;s20;s21s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s11;s11;s11;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.757828 0.000000 3.462262 1.498172 0.000000 5.881514 1.494525 2.462099 0.000000 5.390934 1.488222 2.504307 2.443555 0.000000 7.192874 2.512585 3.838746 1.540641 2.927377 0.000000 6.789380 2.505713 3.866364 2.914071 1.543336 2.518059 0.000000 2.443861 2.550050 1.587374 3.879979 2.952818 5.062368 4.372052 0.000000 7.678216 2.972531 4.390549 2.537981 2.549918 1.543213 1.542698 5.323072 0.000000 3.444367 2.498444 1.533057 2.936287 3.849027 4.310101 4.997789 2.572601 5.274084 0.000000 2.786353 3.054803 2.615867 4.469542 3.462735 5.362083 4.535120 1.539834 5.638667 3.176066 0.000000 1.265173 3.895749 2.565067 5.025091 4.384176 6.368478 5.862558 1.540992 6.730975 3.005541 2.538580 0.000000 3.633964 3.708544 2.554367 3.858373 4.973352 5.314235 6.197099 3.468323 6.332245 1.416549 4.302525 3.307455 0.000000 4.051338 2.970544 2.573830 3.342552 4.390418 4.362588 5.236958 3.349493 5.485202 1.418442 3.298246 3.936472 2.438889 0.000000 2.401003 4.622693 3.266740 5.541430 4.932620 6.963493 6.474545 2.637245 7.229162 3.824456 3.931235 1.509841 3.707929 5.025190 0.000000 4.357673 4.876463 3.860808 4.868275 6.241201 6.194202 7.356768 4.679827 7.386514 2.461046 5.254142 4.377836 1.413359 2.822328 4.828125 0.000000 4.712064 4.336961 3.870470 4.465163 5.783285 5.393924 6.563473 4.590495 6.669251 2.458186 4.466522 4.870404 2.817452 1.411348 5.900912 2.442527 0.000000 4.849322 5.135160 4.380320 5.127389 6.586962 6.234293 7.519741 5.145317 7.539291 2.847765 5.325989 5.059624 2.448797 2.451489 5.822491 1.413137 1.414964 0.000000 3.698634 4.542709 3.452150 5.347277 4.518150 6.685584 6.019545 3.070776 6.721740 4.392886 4.525866 2.582102 4.377100 5.696591 1.421668 5.650855 6.724810 6.711014 0.000000 2.809925 5.897906 4.460686 6.702446 6.325598 8.182490 7.867957 3.910620 8.555745 4.663037 5.044128 2.509966 4.165734 5.815392 1.422056 4.986562 6.430597 6.075436 2.447844 0.000000 4.853806 5.754734 4.715252 6.365036 5.657016 7.689638 7.092487 4.480056 7.670013 5.558373 5.935030 3.867196 5.296097 6.923037 2.459967 6.477056 7.863741 7.676602 1.412057 2.823323 0.000000 4.214486 6.871372 5.492900 7.534770 7.181214 9.016973 8.713921 5.090638 9.315912 5.768895 6.337260 3.817958 5.116452 7.015631 2.460234 5.899435 7.607446 7.120808 2.827259 1.408246 2.448597 0.000000 5.063827 6.813592 5.601753 7.389751 6.899167 8.800008 8.376825 5.324044 8.923960 6.156821 6.716455 4.352227 5.618648 7.506100 2.843755 6.587857 8.257944 7.860403 2.449559 2.446449 1.414068 1.416421 0.000000 3.830267 2.151305 1.121098 2.703385 2.817895 4.167254 4.241749 2.184111 4.610976 2.151810 3.536956 2.748780 2.605901 3.445445 2.885080 4.012381 4.599809 4.831700 2.751226 4.048759 3.847921 4.857286 4.777729 0.000000 5.786599 2.120900 2.631240 1.102209 3.393394 2.179018 3.916956 4.144177 3.495131 2.473321 4.663282 5.094791 3.254124 2.699110 5.675691 4.036813 3.598412 4.186546 5.700901 6.686008 6.713929 7.562760 7.578220 2.951321 0.000000 6.169593 2.158004 2.760899 1.122991 2.725460 2.182584 3.325755 4.198693 2.814101 3.384703 5.093312 5.178914 3.991722 4.121590 5.383708 5.090297 5.188409 5.610585 4.964579 6.504542 5.790639 7.150461 6.838638 2.522223 1.790435 0.000000 5.678373 2.161670 2.800650 2.743175 1.124668 3.360732 2.187630 3.320175 2.842862 4.229630 4.197957 4.527637 5.113538 5.041428 4.721510 6.460372 6.399948 7.016538 4.012255 6.092138 4.962484 6.754128 6.276533 2.649286 3.736739 2.542867 0.000000 4.929624 2.127184 2.734116 3.402346 1.102942 3.919336 2.160155 2.537398 3.490117 4.127951 2.839751 3.985407 5.286307 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1.107529 4.504251 2.177688 5.099329 4.288018 6.043244 6.419690 5.053017 6.878159 7.471435 6.330530 7.438489 6.618857 8.256532 7.801429 9.229144 9.031936 4.764686 4.154286 4.018825 3.093608 2.451804 2.635153 3.827256 1.786795 0.000000 3.195371 2.781154 2.177340 4.128995 2.596930 5.188491 4.037153 1.108211 5.130936 3.492696 2.170708 2.137204 4.334656 4.334301 2.760838 5.635199 5.633025 6.188067 2.726406 4.153437 4.091153 5.152653 5.130845 2.430381 4.641771 4.285689 2.764123 1.984801 5.459176 6.138649 4.397540 4.322140 0.000000 7.973569 3.403633 4.633335 2.825998 2.841642 2.179768 2.180428 5.619961 1.109864 5.610882 6.191769 6.918306 6.499047 6.055333 7.185920 7.619577 7.239982 7.952872 6.492844 8.484505 7.272393 9.091840 8.551911 4.583297 3.827422 2.642458 2.678584 3.836012 3.094088 2.499791 2.503242 3.092438 5.309352 0.000000 8.655970 3.967051 5.428134 3.505009 3.512319 2.196086 2.192283 6.302201 1.106358 6.238075 6.457614 7.751192 7.330460 6.290372 8.304114 8.314470 7.408090 8.354432 7.797240 9.641471 8.739471 10.414907 10.011077 5.706848 4.346558 3.834151 3.857044 4.329107 2.507730 2.567377 2.561175 2.500995 6.101876 1.781878 0.000000 2.549414 3.558582 2.964693 4.800991 4.295302 5.739723 5.316972 2.184112 6.262405 2.959639 1.101331 2.734960 3.991390 2.775787 4.233897 4.689513 3.707748 4.574514 5.080734 5.130317 6.464188 6.500531 7.075181 3.943810 4.742358 5.504397 5.048842 3.831494 5.453979 6.673641 6.038103 4.984722 3.085063 6.869853 7.062968 0.000000 2.922796 4.004612 3.564117 5.468245 4.114366 6.298366 5.133667 2.185809 6.395877 4.206060 1.104555 2.835948 5.219541 4.352399 4.149827 6.153731 5.435892 6.250081 4.752779 5.193058 6.117232 6.464738 6.861378 4.348345 5.738265 6.031769 4.781758 3.261169 6.128680 7.340290 5.555471 4.860023 2.458117 6.925632 7.170644 1.776333 0.000000 3.861702 2.637945 2.784837 4.031877 2.935380 4.651375 3.714910 2.185269 4.851087 3.444431 1.103054 3.497023 4.757977 3.345084 4.790443 5.711958 4.598130 5.650203 5.171084 5.996103 6.574379 7.239070 7.490102 3.788361 4.337468 4.792668 3.877508 2.373607 4.370930 5.706505 4.360854 3.300987 2.576792 5.532594 5.568756 1.793574 1.799895 0.000000 3.752709 4.012885 2.749166 4.147787 5.067239 5.673137 6.396252 3.587564 6.533282 2.178316 4.725733 3.214250 1.097422 3.435006 3.147249 2.175777 3.914828 3.440123 3.655723 3.517212 4.386271 4.265254 4.653697 2.347759 3.734005 3.991263 4.970774 5.384393 6.071450 6.048325 7.190764 6.781855 4.256932 6.523552 7.588032 4.599692 5.545503 5.253064 0.000000 4.454756 2.684898 2.765736 3.228834 3.975758 3.949002 4.602761 3.374639 4.963212 2.169316 2.958912 4.293564 3.426853 1.095138 5.507734 3.917170 2.182998 3.446985 6.075658 6.454584 7.381125 7.691163 8.101646 3.799033 2.814285 4.195161 4.817947 4.154438 3.478011 4.686137 5.623546 4.235303 4.247815 5.689179 5.666493 2.561594 4.001575 2.683724 4.333782 0.000000 4.927365 5.816849 4.730445 5.727593 7.129064 7.078985 8.289334 5.505515 8.263220 3.450056 6.195371 4.985891 2.176973 3.918277 5.177560 1.095974 3.438299 2.179830 5.996413 5.064275 6.621306 5.783334 6.526255 4.688480 4.903990 5.796644 7.231032 7.459819 7.235980 7.268757 9.221051 8.474915 6.406069 8.400278 9.209977 5.642432 7.035620 6.725163 2.500335 5.013053 0.000000 5.477983 5.001825 4.746794 5.112471 6.408082 5.800148 7.007563 5.372164 7.098137 3.448049 4.977811 5.743064 3.913600 2.174609 6.878233 3.437077 1.096165 2.179859 7.722601 7.416178 8.902952 8.632344 9.313403 5.568602 4.255830 5.952015 7.137735 6.633309 5.260054 6.193325 8.067811 6.621411 6.405085 7.782958 7.714354 4.144725 5.892177 4.981597 5.010968 2.513164 4.346456 0.000000 5.684467 6.199933 5.476206 6.116997 7.662062 7.141699 8.545146 6.199431 8.505280 3.943714 6.301901 6.024233 3.443267 3.445088 6.755584 2.181402 2.183445 1.095950 7.698396 6.860463 8.604830 7.857004 8.677506 5.905273 5.123119 6.596571 8.100550 7.958860 6.921276 7.340632 9.589660 8.422543 7.256140 8.933344 9.274217 5.470003 7.183232 6.630185 4.346053 4.354565 2.514942 2.514742 0.000000 4.064908 3.847022 3.048548 4.708583 3.569442 5.918506 5.026907 2.729638 5.789155 4.289129 4.159785 2.827896 4.578142 5.525493 2.191313 5.949869 6.705205 6.890725 1.095126 3.447523 2.166114 3.922167 3.434346 2.403435 5.241542 4.341286 3.003343 3.393582 6.515141 6.648842 5.231816 5.677229 2.093800 5.556952 6.840543 4.892202 4.422460 4.610435 3.995985 5.733357 6.442992 7.652298 7.937098 0.000000 2.441324 6.280578 4.803939 7.118375 6.862734 8.599386 8.384705 4.183598 9.093743 4.723392 5.062915 2.661316 4.172413 5.692409 2.162251 4.740411 6.123143 5.704768 3.429029 1.095118 3.918111 2.188825 3.448786 4.598772 6.973041 7.057099 6.781079 6.560306 8.869421 9.256071 8.911440 8.651780 4.636886 9.130235 10.161323 4.931490 5.184324 6.088087 3.735900 6.378002 4.784450 7.044775 6.387384 4.339792 0.000000 5.824400 6.065642 5.240142 6.568815 5.761888 7.774713 7.078928 5.120359 7.588598 6.227498 6.580565 4.754358 6.045252 7.598822 3.450628 7.276187 8.610488 8.475748 2.175904 3.918855 1.095556 3.441979 2.178933 4.302837 7.041320 5.871615 4.908042 5.736295 8.552628 8.287666 7.132706 7.895060 4.563045 7.057944 8.618687 7.216523 6.763249 7.094427 5.123333 7.986599 7.434443 9.645352 9.427939 2.488277 5.013592 0.000000 4.861754 7.861670 6.444901 8.484156 8.242334 9.988965 9.777917 6.049448 10.353665 6.556425 7.216516 4.683558 5.760718 7.746136 3.451205 6.340443 8.188929 7.562102 3.922794 2.173864 3.441729 1.095535 2.181243 5.839072 8.429197 8.104364 7.832743 8.052120 10.481330 10.513558 10.167922 10.271244 6.184894 10.131570 11.455719 7.274542 7.316308 8.163363 4.934867 8.488720 6.062952 9.195898 8.183496 5.017688 2.527012 4.347857 0.000000 6.133588 7.771593 6.608966 8.254634 7.802409 9.639244 9.239547 6.395618 9.721155 7.155481 7.800870 5.447938 6.539338 8.523284 3.939603 7.447952 9.240277 8.767164 3.442193 3.439719 2.180171 2.183205 1.095849 5.721412 8.453995 7.611818 7.092086 7.724001 10.343299 10.095982 9.431590 9.954492 6.151873 9.259233 10.797330 8.170558 7.930712 8.555188 5.523695 9.141248 7.280651 10.308410 9.542758 4.336197 4.358561 2.510410 2.514480 0.000000 C21H25NO 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 0 282.2307999999998 AuxInfo=1/0/N:11,18,23,9,16,17,21,22,6,7,13,14,19,20,4,5,8,10,15,3,12,2,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.3,19.3,21.3,23.1/rA:48O1NCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s3;s6s7;s3;s8;s1s8;s10;s10;s12;s13;s14;s16s17;s15;s15;s19;s20;s21s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s11;s11;s11;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3240179 0.1962122 0.1510505 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= 17766 NPrTT= 89811 LenC2= 15870 LenP2D= 49913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.68D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 270 271 271 272 274 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -943.505810153062 -943.646082904463 -0.140272751401 -943.762598056815 -0.116515152352 -941.276376525685 2.486221531130 -943.570829343783 -2.294452818098 -943.892921586241 -0.322092242458 -943.909322386785 -0.016400800544 -943.912942813856 -0.003620427071 -943.913485950263 -0.000543136407 -943.913492985451 -0.000007035188 -943.913660189300 -0.000167203849 -943.913666822236 -0.000006632936 -943.913663774097 0.000003048139 -943.913668418730 -0.000004644633 -943.913668495281 -0.000000076551 -943.913668496211 -0.000000000930 -943.913668496428 -0.000000000217 -943.913668496450 -0.000000000022 -943.913668496405 0.000000000045 -943.913668496 19 9.388990818029e+02 -6.029233588607e+03 2.228604211523e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257674 IEndB= 257674 NGot= 402653184 MDV= 402490831 LenX= 402490831 LenY= 402411990 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= 402652420 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= 800000000 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= 1.64D-14 1.00D-09 XBig12= 4.27D+02 8.41D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 1.08D+02 1.65D+00. 144 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 3.69D-01 4.63D-02. 144 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 1.09D-04 5.56D-04. 82 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 2.11D-08 1.29D-05. 3 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 2.01D-12 1.04D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 1.12D-15 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 664 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.844 -2.803 246.523 32.772 13.767 181.253 424.632 -9.188 467.603 92.504 61.433 346.003 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9663.900S 2018-04-14T01:18:47.000+02:00 -18.74849 -13.99056 -9.98352 -9.93825 -9.92361 -9.92256 -9.92213 -9.91976 -9.91796 -9.91747 -9.91382 -9.91314 -9.91042 -9.90674 -9.90004 -9.89955 -9.89895 -9.89789 -9.89405 -9.89181 -9.89022 -9.88824 -9.87122 -0.94412 -0.84351 -0.78843 -0.77060 -0.73450 -0.70765 -0.69124 -0.68639 -0.68150 -0.66945 -0.66570 -0.61284 -0.59394 -0.56438 -0.55957 -0.55502 -0.53898 -0.53803 -0.51336 -0.49119 -0.48738 -0.46636 -0.44748 -0.44179 -0.42376 -0.42035 -0.41085 -0.40359 -0.40119 -0.39760 -0.39306 -0.38457 -0.38068 -0.37636 -0.36711 -0.36419 -0.35733 -0.35318 -0.34814 -0.34184 -0.33432 -0.32929 -0.31946 -0.31596 -0.31297 -0.30985 -0.30164 -0.30121 -0.29744 -0.29033 -0.28303 -0.28003 -0.27040 -0.26539 -0.23985 -0.23596 -0.21858 -0.21341 -0.19735 -0.16804 -0.09416 -0.04955 -0.03337 -0.03050 -0.01046 0.05965 0.08072 0.08784 0.09036 0.09505 0.10134 0.10299 0.10967 0.11070 0.11482 0.12054 0.12423 0.12677 0.13262 0.13562 0.13660 0.14019 0.14489 0.15297 0.15872 0.16080 0.16533 0.16807 0.17257 0.17826 0.18187 0.18615 0.18768 0.19043 0.20063 0.20240 0.20556 0.20748 0.21060 0.21547 0.21841 0.22609 0.22679 0.23484 0.23682 0.24324 0.24854 0.26010 0.26236 0.27082 0.27327 0.27579 0.28185 0.28733 0.29087 0.30047 0.30324 0.30771 0.31369 0.31744 0.32369 0.33173 0.33552 0.34452 0.34603 0.35042 0.35774 0.35934 0.36516 0.36656 0.36787 0.37463 0.37892 0.38888 0.39118 0.39477 0.39874 0.40334 0.40783 0.40896 0.41495 0.42259 0.42301 0.43091 0.43298 0.43566 0.44470 0.45332 0.45676 0.47104 0.47715 0.47925 0.49217 0.49557 0.50695 0.51208 0.51940 0.52821 0.54438 0.54620 0.56615 0.57600 0.57942 0.59560 0.60008 0.60481 0.61334 0.61655 0.62786 0.63531 0.65581 0.65991 0.66324 0.68465 0.68755 0.70675 0.71892 0.74289 0.76174 0.77269 0.79803 0.82157 0.82467 0.83767 0.86274 0.87174 0.87977 0.89781 0.90291 0.91890 0.93073 0.94357 0.95260 0.96281 0.96983 0.97849 0.98400 0.99138 1.02397 1.03156 1.05597 1.06022 1.06425 1.08266 1.10300 1.10807 1.11260 1.12354 1.13087 1.13336 1.15215 1.16574 1.17464 1.18130 1.18826 1.19495 1.21290 1.21793 1.22212 1.24695 1.26584 1.28276 1.29964 1.32599 1.34483 1.37799 1.39388 1.41893 1.43277 1.48317 1.50226 1.53249 1.66272 1.74307 22.31861 22.36671 22.49270 22.51804 22.54397 22.56360 22.56766 22.59023 22.60089 22.61070 22.63407 22.65780 22.66866 22.67699 22.68122 22.68299 22.69678 22.71031 22.72878 22.76960 22.79716 31.58581 41.57190 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 N 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 -0.197979 -0.124265 -0.187885 -0.365252 -0.367338 -0.406597 -0.409697 -0.243198 -0.400154 0.436605 -0.756539 0.100254 -0.443892 -0.357514 0.299684 -0.226124 -0.248122 -0.244071 -0.364335 -0.354803 -0.253605 -0.235683 -0.229646 0.236233 0.244865 0.172325 0.168377 0.224296 0.206733 0.194333 0.191881 0.204967 0.229201 0.189002 0.215526 0.268461 0.218123 0.229506 0.238327 0.263835 0.223184 0.222935 0.225468 0.235811 0.280253 0.230056 0.233198 0.233256 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 O N C C C C C C C C C C C C C C C C C C C C C -0.197979 -0.124265 0.048348 0.051938 0.025335 -0.005531 -0.012849 -0.013997 0.004375 0.436605 -0.040448 0.100254 -0.205565 -0.093679 0.299684 -0.002940 -0.025187 -0.018603 -0.128524 -0.074550 -0.023549 -0.002485 0.003611 0.00000 1.86540892e-01 -1.09557839e+00 -1.01486597e+00 2.57844184e+02 -2.80258744e+00 2.46523257e+02 3.27719685e+01 1.37668432e+01 1.81252762e+02 -8.1562 -4.5775 -0.0008 -0.0006 -0.0004 4.3069 18.5046 31.5110 46.0639 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 17.7432 31.2410 45.9504 49.9572 63.9767 67.9624 104.6501 108.6023 143.4541 160.6367 186.4272 197.2090 207.4598 229.6517 257.5727 265.8200 299.2995 304.1384 329.6892 346.0579 393.6124 401.0061 408.1643 411.8947 441.2363 451.8221 461.4857 498.5358 545.3199 575.8718 614.3434 616.7152 633.0799 645.5087 692.5876 702.2086 711.3599 739.6664 763.6904 781.9553 795.7522 806.5291 819.7382 857.5385 859.5404 860.0942 865.7128 870.6449 926.1112 933.9104 941.1953 957.5404 964.8019 983.1272 987.2593 989.1396 989.5829 991.0816 998.1868 1008.7785 1026.4137 1027.3641 1041.8847 1045.8095 1071.9519 1072.3217 1079.7179 1088.2329 1106.9175 1116.5980 1121.2835 1144.9578 1153.6219 1170.4420 1173.1630 1183.4210 1186.3145 1189.6826 1217.6112 1219.7632 1241.5804 1258.6720 1271.7698 1287.5020 1299.5219 1307.0893 1319.8093 1333.3785 1339.8652 1344.3541 1349.8154 1354.1104 1360.2605 1379.5467 1384.8061 1388.6459 1392.8541 1434.2538 1442.1704 1451.7405 1459.7671 1462.9821 1467.2609 1468.8628 1475.9976 1478.8409 1481.2813 1485.9847 1568.4298 1593.2210 1595.3657 1610.4687 1613.4191 2805.6028 2827.6687 2842.8557 2967.9717 2983.6453 2985.6235 2988.0968 3000.2909 3033.7138 3043.1512 3048.7648 3053.4088 3065.5563 3091.8517 3111.2916 3113.8632 3123.0464 3127.2160 3136.5081 3136.8143 3148.4794 3149.4742 3157.6923 3161.9461 3168.3182 4.9662 4.3053 3.3654 3.9556 4.6944 3.3591 3.8158 6.2732 3.8425 4.0502 2.8802 1.8751 1.7513 2.1536 3.3895 3.0660 2.4026 3.5540 3.7563 5.7585 1.8824 2.8224 3.2344 3.2949 3.4237 3.2477 3.2331 3.0175 3.6838 2.5556 6.4119 6.3222 4.0401 4.9448 3.4430 1.7749 1.5553 3.5311 2.1245 2.7146 3.1063 1.4888 2.8915 1.2779 1.4265 1.2770 2.7833 2.6267 1.9089 1.8314 1.4358 1.3162 3.2610 1.4271 1.5576 2.4900 4.6575 4.8860 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