Gaussian 09 GINC-KIMIK2022 CBGUSER 000264894 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 242.20999999999987 0 1 AuxInfo=1/0/N:17,10,14,15,16,11,5,9,20,18,19,12,13,4,3,6,7,8,2,1/E:(3,4,5)(10,11)(12,13)/CRV:9.3,10.3,11.3,12.3,13.3,16.3,17.3,20.2/rA:51N2CCCCC3C3CCCCC3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s7;s4;s5;s9;s6;s6;s8;s8;s8;s11;s12;s13;s18s19;s3;s3;s4;s4;s5;s5;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10936.inp" -scrdir="/scratch/" chk=000264894.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264894 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 7 45 3 4 5 6 7 21 22 9 23 24 10 25 26 12 13 8 14 15 16 11 27 28 29 30 31 17 32 33 18 34 19 35 36 37 38 39 40 41 42 43 44 46 47 48 20 49 20 50 51 1.2871 1.017 1.5541 1.5537 1.5548 1.536 1.514 1.1124 1.1145 1.5325 1.108 1.1083 1.5259 1.1065 1.1122 1.4027 1.4079 1.5557 1.5376 1.5366 1.5404 1.535 1.1075 1.1141 1.0965 1.0963 1.0958 1.5273 1.1075 1.1077 1.3994 1.0879 1.3951 1.0902 1.0966 1.096 1.0952 1.0955 1.1055 1.0941 1.095 1.0956 1.0963 1.0954 1.0962 1.0956 1.3959 1.0884 1.3991 1.0885 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 7 3 3 3 4 4 5 2 2 2 7 7 21 2 2 2 9 9 23 2 2 2 10 10 25 2 2 12 1 1 3 7 7 7 14 14 15 4 4 4 11 11 27 5 5 5 29 29 30 9 9 9 17 17 32 6 6 18 6 6 19 8 8 8 36 36 37 8 8 8 39 39 40 8 8 8 42 42 43 11 11 11 46 46 47 12 12 20 13 13 20 18 18 19 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 45 4 5 6 5 6 6 7 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 12 13 13 3 8 8 14 15 16 15 16 16 11 27 28 27 28 28 29 30 31 30 31 31 17 32 33 32 33 33 18 34 34 19 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 46 47 48 47 48 48 20 49 49 20 50 50 19 51 51 119.2814 109.8367 111.2934 110.3317 108.3427 109.8886 107.0877 118.5324 107.5085 108.3303 108.9627 106.5289 106.3693 113.8964 109.3658 108.9159 109.4532 109.8901 104.9329 114.1007 109.2647 108.8088 109.3159 109.1469 105.8795 122.6297 119.1489 118.1781 120.3149 124.2839 115.3967 111.2684 106.9488 110.4326 110.4825 108.0549 109.6579 111.3873 110.247 109.9399 109.8778 109.5183 105.713 111.8713 111.4492 110.7136 107.8179 107.5582 107.2196 111.7094 109.9246 109.8313 109.7658 109.6637 105.7739 120.8245 120.7973 118.3743 121.0202 119.7091 119.2707 111.9955 111.1185 111.4974 106.8153 107.8475 107.3168 111.6953 111.5701 111.5678 106.6326 107.507 107.6064 112.4377 111.6013 110.8359 108.0588 106.485 107.1393 111.6835 111.5174 111.1821 107.3784 107.4626 107.3893 120.4235 119.6202 119.956 120.2278 119.8569 119.9152 119.3158 120.4127 120.271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 45 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 4 4 5 5 2 2 21 21 22 22 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 2 2 13 13 2 2 12 12 1 1 1 3 3 3 7 7 7 15 15 15 16 16 16 7 7 7 14 14 14 16 16 16 7 7 7 14 14 14 15 15 15 4 4 4 27 27 27 28 28 28 9 9 9 32 32 32 33 33 33 6 6 34 34 6 6 35 35 12 12 49 49 13 13 50 50 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 7 7 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 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 3 8 7 21 22 7 21 22 7 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 12 13 12 13 12 13 1 8 1 8 1 8 11 27 28 11 27 28 11 27 28 29 30 31 29 30 31 29 30 31 18 34 18 34 19 35 19 35 14 15 16 14 15 16 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 17 32 33 17 32 33 17 32 33 46 47 48 46 47 48 46 47 48 20 49 20 49 20 50 20 50 19 51 19 51 18 51 18 51 178.6408 -0.5533 49.7891 -74.2221 171.2063 -70.1886 165.8001 51.2286 171.0779 47.0666 -67.5049 63.6729 -173.5183 -59.3648 -174.5701 -51.7613 62.3923 -57.8814 64.9273 179.0809 -62.1954 175.107 59.9415 176.9461 54.2486 -60.917 58.4648 -64.2327 -179.3983 17.9716 -164.4681 139.2295 -43.2102 -103.2978 74.2625 37.1192 -143.6179 160.4107 -20.3264 -85.2076 94.0553 177.5848 55.331 -60.829 54.8239 -67.4299 176.4101 -59.9106 177.8356 61.6756 -60.0211 60.7742 -179.9766 62.6484 -176.5563 -57.307 178.0277 -61.177 58.0722 178.7042 -0.5614 1.1213 -178.1442 -178.7331 1.3564 -1.0639 179.0256 144.3298 -94.9283 24.335 -34.9001 85.8418 -154.8949 64.9423 -175.6859 -56.0118 -53.6996 65.6723 -174.6536 -173.6645 -54.2927 65.3814 67.0979 -52.1464 -172.5446 -171.6612 69.0944 -51.3037 -52.6648 -171.9091 67.6927 -62.4695 59.1464 178.4757 175.6209 -62.7632 56.5661 55.1388 176.7547 -63.916 178.7937 56.6878 -59.295 -58.7397 179.1544 63.1715 56.9628 -65.1431 178.8741 -60.6975 59.4527 179.275 61.4996 -178.3502 -58.5279 177.2949 -62.5549 57.2673 -0.4449 179.7593 178.8381 -0.9577 0.3249 -179.7839 -179.7642 0.127 -0.3198 179.9256 179.4753 -0.2793 0.3784 -179.8667 -179.5128 0.2421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 289 306 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 51 51 51 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= 16653 NPrTT= 82323 LenC2= 15254 LenP2D= 48172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.82D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00221 0.00250 0.00279 0.00281 0.00301 0.00330 0.00360 0.00390 0.00408 0.00507 0.00853 0.01396 0.01475 0.01961 0.02068 0.02092 0.02102 0.02113 0.02122 0.02126 0.02135 0.02279 0.03241 0.03300 0.03426 0.03488 0.03518 0.04007 0.04625 0.04699 0.04797 0.04811 0.04918 0.05068 0.05100 0.05235 0.05335 0.05351 0.05395 0.05461 0.05477 0.05550 0.05567 0.05583 0.05608 0.05630 0.05711 0.06116 0.06495 0.08288 0.08392 0.08814 0.08895 0.10620 0.11943 0.12165 0.12250 0.12599 0.13755 0.14083 0.15109 0.15358 0.15739 0.15908 0.15936 0.15968 0.15992 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16015 0.16026 0.16056 0.16155 0.16439 0.16579 0.17007 0.21782 0.21885 0.21987 0.21999 0.22161 0.22658 0.23416 0.23756 0.25389 0.26232 0.26555 0.27090 0.27571 0.28126 0.28683 0.28824 0.28978 0.29081 0.29568 0.29802 0.30126 0.31293 0.31324 0.32199 0.32339 0.32505 0.32583 0.32823 0.32853 0.32855 0.32880 0.32893 0.33277 0.33375 0.34057 0.34091 0.34103 0.34112 0.34138 0.34155 0.34165 0.34179 0.34185 0.34207 0.34220 0.34245 0.34391 0.34751 0.34850 0.34992 0.35102 0.35117 0.35690 0.41293 0.41691 0.43504 0.44929 0.45793 0.45916 0.46082 0.49133 0.69559 RFO step: Lambda=-5.38012276D-07. 1 2 3 0.00194226 0.00000183 0.00000000 0.00000131 0.00000005 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 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 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0.00042 0.00043 -0.00083 -0.00090 -0.00085 -0.00074 -0.00081 -0.00076 -0.00071 -0.00077 -0.00072 -0.00186 -0.00181 -0.00169 -0.00181 -0.00177 -0.00165 -0.00179 -0.00174 -0.00162 -0.00037 -0.00029 -0.00027 -0.00024 -0.00016 -0.00014 -0.00032 -0.00024 -0.00022 0.00049 0.00050 0.00053 0.00038 0.00039 0.00042 0.00039 0.00040 0.00043 0.00015 0.00004 0.00011 -0.00001 -0.00012 -0.00018 -0.00013 -0.00020 0.00011 -0.00009 0.00023 0.00003 -0.00013 0.00007 -0.00006 0.00014 2.47467 1.96797 2.95087 2.96373 2.97343 2.94108 2.89052 2.09156 2.09638 2.91904 2.09514 2.08948 2.91694 2.09453 2.08535 2.68426 2.69066 2.95648 2.94230 2.94761 2.92973 2.92252 2.09603 2.09601 2.08975 2.09037 2.08967 2.91779 2.09654 2.09634 2.67423 2.06742 2.66490 2.07091 2.08570 2.09011 2.08959 2.08873 2.08698 2.09026 2.09148 2.09038 2.08788 2.09158 2.09090 2.08963 2.66603 2.07199 2.67333 2.07174 2.07069 1.96935 1.92812 1.94164 1.91450 1.87609 1.91396 1.88871 2.09616 1.89842 1.89076 1.87648 1.85390 1.83060 2.02264 1.89328 1.87559 1.89389 1.91446 1.85706 2.02019 1.88006 1.87029 1.89833 1.91375 1.87607 2.16225 2.08088 2.03970 2.09456 2.16905 2.01951 1.92757 1.90140 1.94274 1.90903 1.89197 1.89055 1.96190 1.92077 1.92029 1.90360 1.89290 1.86143 1.95158 1.95078 1.92258 1.88833 1.88071 1.86645 1.97125 1.90631 1.90285 1.91395 1.91196 1.85378 2.12336 2.10166 2.05816 2.12659 2.08788 2.06871 1.95572 1.91439 1.94175 1.87681 1.88829 1.88433 1.93768 1.95599 1.91398 1.88748 1.88737 1.87911 1.95744 1.94975 1.91269 1.89328 1.86711 1.88017 1.93660 1.93548 1.94830 1.87736 1.88129 1.88203 2.10236 2.08622 2.09460 2.10012 2.08803 2.09503 2.07423 2.10507 2.10389 3.11055 -0.01802 0.95179 -1.21875 3.08382 -1.13041 2.98224 1.00161 3.06370 0.89316 -1.08746 1.00566 3.14010 -1.14189 3.12711 -1.02164 0.97956 -1.10657 1.02787 3.02906 -1.00210 -3.13040 1.13873 -3.11508 1.03981 -0.97425 1.10223 -1.02606 -3.04012 0.10435 -3.06688 2.22478 -0.94644 -2.01681 1.09515 0.29438 -2.85916 2.47532 -0.67822 -1.85553 1.27411 3.02535 0.89986 -1.14634 0.89123 -1.23426 3.00272 -1.13082 3.02687 0.98067 -0.95308 1.16695 -3.04387 1.16545 -2.99771 -0.92533 -3.07077 -0.95074 1.12163 3.11735 -0.02008 0.00475 -3.13267 -3.12019 0.02004 -0.00617 3.13405 2.28784 -1.89827 0.18531 -0.84124 1.25584 -2.94376 1.08320 -3.11690 -1.03328 -1.00928 1.07380 -3.12577 -3.06733 -0.98425 1.09937 1.03390 -1.07884 3.11848 -3.14080 1.02964 -1.05622 -1.08186 3.08858 1.00272 -1.10411 1.02580 3.10817 3.05570 -1.09757 0.98480 0.98591 3.11583 -1.08499 3.10843 0.97366 -1.04501 -1.03952 3.10889 1.09023 0.98130 -1.15347 3.11105 -1.04787 1.03747 3.13648 1.08262 -3.11522 -1.01621 3.11069 -1.08716 1.01185 -0.00036 -3.14085 3.13716 -0.00333 0.00320 -3.13997 -3.13704 0.00298 -0.00281 3.14078 3.13768 -0.00191 0.00142 3.14101 -3.13859 0.00100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000032 0.007969 0.001942 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.445149e-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 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 7 45 3 4 5 6 7 21 22 9 23 24 10 25 26 12 13 8 14 15 16 11 27 28 29 30 31 17 32 33 18 34 19 35 36 37 38 39 40 41 42 43 44 46 47 48 20 49 20 50 51 1.3095 1.0414 1.5615 1.5683 1.5735 1.5562 1.5296 1.1068 1.1094 1.5446 1.1087 1.1057 1.5436 1.1083 1.1035 1.4203 1.4238 1.5644 1.557 1.5598 1.5503 1.5465 1.1092 1.1092 1.1058 1.1061 1.1058 1.544 1.1094 1.1093 1.4151 1.094 1.4101 1.0959 1.1037 1.106 1.1057 1.1053 1.1044 1.1061 1.1067 1.1061 1.1048 1.1068 1.1064 1.1057 1.4108 1.0964 1.4146 1.0963 1.0957 -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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 7 3 3 3 4 4 5 2 2 2 7 7 21 2 2 2 9 9 23 2 2 2 10 10 25 2 2 12 1 1 3 7 7 7 14 14 15 4 4 4 11 11 27 5 5 5 29 29 30 9 9 9 17 17 32 6 6 18 6 6 19 8 8 8 36 36 37 8 8 8 39 39 40 8 8 8 42 42 43 11 11 11 46 46 47 12 12 20 13 13 20 18 18 19 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 45 4 5 6 5 6 6 7 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 12 13 13 3 8 8 14 15 16 15 16 16 11 27 28 27 28 28 29 30 31 30 31 31 17 32 33 32 33 33 18 34 34 19 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 46 47 48 47 48 48 20 49 49 20 50 50 19 51 51 112.8552 110.4846 111.2704 109.6604 107.5034 109.6663 108.1974 120.1127 108.7633 108.3441 107.5195 106.2059 104.8782 115.8767 108.4918 107.4649 108.5145 109.6955 106.3898 115.7417 107.7093 107.1687 108.7708 109.6477 107.4976 123.8681 119.2353 116.8745 120.0243 124.2852 115.6868 110.4412 108.9331 111.3196 109.3812 108.3983 108.3238 112.3989 110.05 110.0277 109.0705 108.462 106.6516 111.8214 111.7632 110.1632 108.2014 107.7464 106.9379 112.9384 109.2301 109.0245 109.6642 109.5466 106.2123 121.6545 120.4128 117.9323 121.84 119.6293 118.5306 112.0487 109.6851 111.2541 107.5356 108.1966 107.9641 111.0235 112.064 109.6629 108.1436 108.1379 107.6702 112.1435 111.7177 109.5946 108.4774 106.9867 107.7145 110.9613 110.8934 111.6292 107.5637 107.7903 107.8319 120.4564 119.5309 120.0127 120.327 119.6361 120.0368 118.8466 120.6114 120.5418 -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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 45 45 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 4 4 5 5 2 2 21 21 22 22 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 2 2 13 13 2 2 12 12 1 1 1 3 3 3 7 7 7 15 15 15 16 16 16 7 7 7 14 14 14 16 16 16 7 7 7 14 14 14 15 15 15 4 4 4 27 27 27 28 28 28 9 9 9 32 32 32 33 33 33 6 6 34 34 6 6 35 35 12 12 49 49 13 13 50 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 7 7 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 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 3 8 7 21 22 7 21 22 7 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 12 13 12 13 12 13 1 8 1 8 1 8 11 27 28 11 27 28 11 27 28 29 30 31 29 30 31 29 30 31 18 34 18 34 19 35 19 35 14 15 16 14 15 16 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 17 32 33 17 32 33 17 32 33 46 47 48 46 47 48 46 47 48 20 49 20 49 20 50 20 50 19 51 19 51 18 51 18 178.2375 -1.0197 54.5837 -69.7875 176.7385 -64.7546 170.8742 57.4002 175.579 51.2078 -62.2662 57.69 179.9913 -65.3549 179.2823 -58.4164 56.2374 -63.3018 58.9994 173.6532 -57.3633 -179.2993 65.2968 -178.4636 59.6005 -55.8035 63.1687 -58.7673 -174.1712 5.9445 -175.821 127.4329 -54.3326 -115.5862 62.6483 16.9347 -163.7463 141.8953 -38.7857 -106.2569 73.062 173.3501 51.5733 -65.6659 51.0608 -70.7159 172.0449 -64.7841 173.4392 56.1999 -54.497 66.9791 -174.2852 66.8715 -171.6524 -52.9168 -175.8366 -54.3605 64.3752 178.5669 -1.1967 0.294 -179.4696 -178.7313 1.1895 -0.3746 179.5461 131.051 -108.7995 10.5843 -48.2354 71.9141 -168.702 62.0325 -178.6173 -59.2356 -57.8476 61.5027 -179.1156 -175.7675 -56.4173 62.9644 59.2858 -61.7617 178.7242 -179.9122 59.0403 -60.4738 -61.9456 177.0068 57.4928 -63.1548 58.8776 178.1817 175.1829 -62.7847 56.5193 56.5911 178.6235 -62.0724 178.1212 55.803 -59.8588 -59.5463 178.1355 62.4737 56.2427 -66.0755 178.2627 -60.0667 59.414 179.6769 62.008 -178.5112 -58.2483 178.207 -62.3122 57.9507 -0.0293 -179.9598 179.74 -0.1905 0.1902 -179.8964 -179.7314 0.182 -0.1676 179.9588 179.7625 -0.111 0.0889 179.9626 -179.8241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.20999999999987 AuxInfo=1/0/N:17,10,14,15,16,11,5,9,20,18,19,12,13,4,3,6,7,8,2,1/E:(3,4,5)(10,11)(12,13)/CRV:9.3,10.3,11.3,12.3,13.3,16.3,17.3,20.2/rA:51N2CCCCC3C3CCCCC3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s7;s4;s5;s9;s6;s6;s8;s8;s8;s11;s12;s13;s18s19;s3;s3;s4;s4;s5;s5;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4090525 0.2406776 0.1969039 -9.89448 -9.89438 -9.89302 -9.89118 -9.89036 -9.88950 -9.88642 -9.88562 -9.88522 -9.88072 -9.87395 -9.87331 -9.87067 -9.86524 -9.85971 -0.83261 -0.78078 -0.74109 -0.73924 -0.70525 -0.67166 -0.66252 -0.65753 -0.64522 -0.62765 -0.62084 -0.59194 -0.55497 -0.53878 -0.53220 -0.52907 -0.50569 -0.49448 -0.47320 -0.45487 -0.43799 -0.41704 -0.41160 -0.40457 -0.39459 -0.39356 -0.39010 -0.38644 -0.37341 -0.36814 -0.36506 -0.35739 -0.35171 -0.34649 -0.34448 -0.33458 -0.32920 -0.32418 -0.31786 -0.31494 -0.31180 -0.30720 -0.30466 -0.29637 -0.29384 -0.29079 -0.28161 -0.28081 -0.26789 -0.26236 -0.25683 -0.25341 -0.24644 -0.21978 -0.20841 -0.18430 -0.03585 -0.02608 -0.02382 0.05689 0.07653 0.08114 0.09097 0.09748 0.10627 0.10661 0.11582 0.11826 0.11962 0.12419 0.12473 0.13755 0.13866 0.14187 0.14237 0.14522 0.14658 0.15198 0.15515 0.15928 0.16483 0.17166 0.17569 0.17894 0.18114 0.18729 0.18980 0.19206 0.19961 0.20144 0.20609 0.20998 0.21283 0.21477 0.22301 0.22481 0.22684 0.22900 0.23585 0.23844 0.24480 0.25162 0.26112 0.26270 0.26731 0.27132 0.28050 0.28366 0.28856 0.29381 0.29962 0.30311 0.30639 0.31272 0.31300 0.31969 0.32771 0.33403 0.33847 0.34850 0.35346 0.36730 0.37043 0.37181 0.38001 0.38306 0.38352 0.39233 0.39924 0.41325 0.41670 0.41891 0.42290 0.42466 0.43067 0.43479 0.43572 0.45062 0.45497 0.46986 0.48163 0.49201 0.49656 0.50049 0.51046 0.51529 0.52848 0.53537 0.54874 0.55491 0.55901 0.57011 0.57738 0.58589 0.59189 0.60391 0.61570 0.62346 0.63885 0.64593 0.65761 0.66977 0.68375 0.68952 0.70362 0.72039 0.74446 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0.08340 -0.04661 0.04629 0.11091 0.02518 -0.03234 0.03477 -0.00867 -0.08679 -0.00734 -0.00966 -0.03251 -0.00889 0.01022 0.04959 -0.01443 0.02464 -0.00764 0.00128 -0.00361 0.00051 -0.00561 -0.00713 -0.00355 -0.10915 0.10363 -0.32804 -0.07158 0.20117 0.22307 0.02838 0.38506 -0.29856 0.21979 -0.06346 0.41363 -0.01906 -0.28743 -0.01172 -0.29457 0.09858 -0.31696 -0.05295 -0.18908 0.25754 -0.11875 -0.01945 0.12562 -0.11609 -0.06086 0.23870 0.01422 0.35620 0.01537 0.06165 -0.11897 0.10555 0.10348 -0.38027 -0.21730 0.54424 0.21267 -0.32443 0.20163 0.51496 -0.17396 -0.39461 0.30408 -0.52739 0.06169 -0.29080 0.18950 0.26304 0.16229 -0.06156 -0.08338 0.00560 -0.13472 -0.40963 0.20684 -0.41675 0.63977 0.05405 -0.55841 -0.45611 0.33460 0.76260 0.26230 -0.67606 2.39985 1.11300 0.24889 -0.27874 -0.19162 -0.37444 -0.54526 -0.22947 -0.19289 -0.07811 0.08237 0.22663 0.70080 0.13166 0.77102 -0.18738 -0.03063 -0.12592 0.01667 -0.39599 0.30748 -0.41018 0.36031 -0.03053 -0.20394 0.21709 0.41882 -0.26422 0.72535 0.49824 0.50187 -0.36429 0.49826 -1.01829 -1.13323 -2.55930 1.91959 0.72513 -0.28247 1.10740 0.43420 -0.03840 -0.24820 0.18314 0.13146 0.10892 0.04556 -0.21345 0.13382 0.19273 0.48359 -0.88211 0.16877 -0.48477 0.07829 -0.02634 0.15322 -0.29400 -0.40872 0.35641 0.18739 -0.00292 0.30892 -0.04103 -0.23324 0.41840 0.02427 -0.18832 -0.10210 0.14747 -0.14894 -0.93335 1.26313 -0.00684 1.34154 0.97646 -1.92700 1.86218 -0.44798 -0.16667 0.57899 0.07980 0.08531 -0.18164 0.18241 0.70707 0.12942 2.06341 -0.90841 0.10105 1.29487 0.44739 0.37187 -0.30845 0.72698 1.88072 -0.12765 0.18660 -0.10128 0.01547 0.07056 -0.03001 -0.08698 0.05074 -0.04002 -0.01468 -0.01581 0.00321 -0.00762 0.03191 -0.01645 0.00250 -0.02330 0.02095 -0.01205 -0.09376 -0.00227 -0.00484 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1.7316 -0.4104 1.5063 2.3315 -114.7005 -127.2819 -126.8809 1.9698 1.7450 5.9979 8.2539 -4.3275 -3.9264 1.9698 1.7450 5.9979 -28.7447 8.8794 8.8645 -9.6910 -6.6986 7.4742 -17.4911 3.9154 3.9880 -6.8682 -4576.7932 -2661.2079 -1280.4212 122.8487 -79.9622 97.8973 105.5591 -10.6918 91.7770 -1273.8064 -969.5004 -647.1742 65.8776 -9.3828 -1.3229 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.20999999999987 AuxInfo=1/0/N:17,10,14,15,16,11,5,9,20,18,19,12,13,4,3,6,7,8,2,1/E:(3,4,5)(10,11)(12,13)/CRV:9.3,10.3,11.3,12.3,13.3,16.3,17.3,20.2/rA:51N2CCCCC3C3CCCCC3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s7;s4;s5;s9;s6;s6;s8;s8;s8;s11;s12;s13;s18s19;s3;s3;s4;s4;s5;s5;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3823622 0.2304823 0.1879915 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= 256 257 258 258 258 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 16653 NPrTT= 82323 LenC2= 15171 LenP2D= 47576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.48D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 256 256 256 257 257 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -795.697919477110 -795.862378084746 -0.164458607637 -796.189475862517 -0.327097777770 -796.187792758509 0.001683104007 -796.217953411928 -0.030160653419 -796.218402753247 -0.000449341319 -796.218452374278 -0.000049621030 -796.218468983102 -0.000016608824 -796.218434555631 0.000034427471 -796.218435136357 -0.000000580726 -796.218435222170 -0.000000085812 -796.218435432700 -0.000000210530 -796.218435460019 -0.000000027319 -796.218435460844 -0.000000000824 -796.218435460974 -0.000000000131 -796.218435460976 -0.000000000002 -796.218435461 16 7.926055879541e+02 -5.173559221479e+03 1.921530852324e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845151. IVT= 227728 IEndB= 227728 NGot= 939524096 MDV= 345774538 LenX= 345774538 LenY= 345705453 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.81257219e-01 -1.61453755e-01 5.92630695e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018862193 0.004952262 -0.023492122 0.001269812 -0.001655918 -0.007181207 -0.007981591 -0.000244530 0.005144467 0.002474346 0.001269250 -0.002144146 0.006996348 -0.000016245 -0.012283049 0.009735945 -0.002716500 -0.003729972 0.006865503 -0.000496964 0.017956239 0.004222023 0.005063722 -0.004187740 -0.000518221 -0.001088481 0.000233292 -0.002696862 0.003483269 -0.002065534 0.000432393 0.000341427 0.000484133 0.003225212 0.003739151 0.003746339 -0.000070589 -0.002671232 -0.005011959 -0.002541257 0.000074144 0.004861832 -0.004374801 -0.007000455 0.003127248 0.002165461 -0.000277473 0.000611050 -0.000057424 -0.006021846 -0.000563206 -0.000527760 0.006122120 0.007632218 -0.007501260 -0.004643120 -0.004045726 -0.008669162 0.000454918 0.004801853 0.000249340 0.004121822 -0.005405190 0.001669075 -0.003966763 0.002296833 -0.000183075 -0.000480878 0.000537201 -0.000944068 0.001358448 0.001098717 -0.003309138 -0.001406595 0.001506300 -0.002581916 -0.001029321 0.005168892 -0.000581207 -0.001296891 -0.000889054 -0.008817702 -0.004382595 -0.005133921 -0.004582591 0.001061375 0.002630834 0.004443796 0.004071531 0.002221867 0.000017270 0.003204927 -0.005501201 0.001394038 0.000750683 -0.000513086 -0.001334059 0.000742187 -0.000376898 0.003418874 0.001344867 0.001635366 -0.000463085 -0.001857997 -0.002262958 -0.002729227 -0.000659783 0.003213517 0.005776275 -0.002184312 0.002968533 -0.000616598 0.006837403 -0.001504694 0.002236810 -0.002270376 -0.006304163 0.006300404 0.001911272 0.002879695 0.005117830 -0.000279991 0.006619423 0.001777582 -0.003746572 -0.006095825 -0.000662124 0.006553988 -0.001907498 0.002801658 -0.002198649 0.005056476 0.017216590 -0.001997836 0.002853128 0.005728326 0.002352673 0.003897499 -0.005691647 0.000934292 0.003210618 0.001041227 -0.007018435 -0.001275014 -0.000675962 0.003295199 0.004339258 -0.004182381 -0.002835591 -0.001884732 -0.005420241 0.000404419 0.003026068 0.023492122 0.004947376 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -796.234218314746 -796.234329706947 -0.000111392201 -796.234329930401 -0.000000223454 -796.234696724311 -0.000366793910 -796.234697295123 -0.000000570813 -796.234697152296 0.000000142827 -796.234697566503 -0.000000414207 -796.234697587320 -0.000000020817 -796.234697588611 -0.000000001291 -796.234697588882 -0.000000000271 -796.234697588853 0.000000000029 -796.234697589 11 7.917384777071e+02 -5.112073631774e+03 1.891331984840e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845151. IVT= 227728 IEndB= 227728 NGot= 939524096 MDV= 345774538 LenX= 345774538 LenY= 345705453 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.977582 -9.948742 -9.928523 -9.908291 -9.904722 -9.898784 -9.898380 -9.897491 -9.895103 -9.893854 -9.893823 -9.893432 -9.893257 -9.892847 -9.880026 -9.874596 -9.873195 -9.871193 -9.869216 -9.865983 -0.827376 -0.772302 -0.737279 -0.733068 -0.697882 -0.667564 -0.659426 -0.654116 -0.640719 -0.625217 -0.620752 -0.589995 -0.551145 -0.536876 -0.530981 -0.526449 -0.500733 -0.489152 -0.466670 -0.452869 -0.433080 -0.411370 -0.407399 -0.399624 -0.395471 -0.392641 -0.388499 -0.384041 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2.679831 2.711439 2.649107 2.632772 2.641510 2.728724 2.615460 2.728090 2.823561 2.752082 2.873355 2.890808 2.936138 2.977306 2.853746 3.039100 2.826869 3.565330 3.086137 3.018698 3.164394 57.408041 57.414316 57.413275 57.406617 57.410054 57.402450 57.403189 57.398775 57.399514 57.399922 57.392822 57.387800 57.385223 57.398398 57.385593 57.393788 57.389184 57.397278 57.385887 80.067712 7.917384777071D+02 PT6593.300S Mon Mar 5 20:47:48 2018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.15969 0.83040 0.87964 0.77593 1.05561 0.85792 1.04256 0.13046 0.32449 0.23152 1.17434 0.81376 0.71885 0.57729 0.84393 0.87431 0.86548 -0.04475 -0.05671 -0.10947 1.17421 0.81398 0.71584 0.72999 0.86674 0.91340 0.91056 0.07117 0.20990 0.17211 1.17427 0.81407 0.71742 0.70169 0.92850 0.85627 0.88186 0.23494 0.07059 0.14724 1.17427 0.81410 0.72012 0.66177 0.94340 0.85800 0.86456 0.18111 0.05734 0.15844 1.17439 0.81378 0.75168 0.43952 0.90541 0.82279 0.85955 -0.10460 0.03400 -0.10621 1.17458 0.81372 0.77034 0.41742 0.91089 0.69515 0.88993 0.05147 0.20639 0.03116 1.17435 0.81393 0.72551 0.49134 0.85905 0.86101 0.86157 0.02998 -0.01771 0.01896 1.17426 0.81410 0.72071 0.63548 0.92128 0.86588 0.88105 0.16275 0.04504 0.13267 1.17420 0.81429 0.72346 0.69398 0.92275 0.88080 0.92198 0.23723 0.15142 0.22745 1.17428 0.81424 0.72371 0.60878 0.91603 0.86519 0.88038 0.20547 0.06293 0.11799 1.17433 0.81397 0.74976 0.54854 0.92849 0.83917 0.87334 0.08771 0.21801 0.15131 1.17433 0.81398 0.75059 0.53184 0.91623 0.83795 0.88345 0.02652 0.22882 0.23130 1.17423 0.81420 0.72649 0.69819 0.92808 0.91234 0.88052 0.20549 0.20602 0.17618 1.17423 0.81419 0.72430 0.70443 0.93141 0.86100 0.92627 0.22666 0.12002 0.22806 1.17423 0.81424 0.72455 0.70291 0.87739 0.92255 0.91968 0.16571 0.23010 0.23236 1.17423 0.81432 0.72614 0.67593 0.92171 0.90529 0.89212 0.23678 0.19713 0.17482 1.17437 0.81406 0.75218 0.53217 0.91389 0.83191 0.87863 -0.00509 0.19049 0.19408 1.17438 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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 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0.34356 -0.48729 -0.45379 -0.26731 0.36240 0.56071 2.41268 1.30581 -1.91152 1.59259 0.16262 0.10908 -0.27302 0.14574 -0.06480 0.13012 0.19289 -0.13858 -0.24888 0.38111 0.13852 0.29298 -0.37613 -0.61394 -0.45299 -0.51275 -0.17754 -0.12637 0.45899 0.28387 0.17920 -0.60508 -0.12128 0.16496 -0.14722 -0.25469 0.13400 0.31271 0.20438 -0.04324 -0.17339 0.04979 -0.63550 -0.16173 0.38248 1.08345 1.27778 2.31984 -1.66370 -0.45866 0.62394 -0.32217 0.21065 -0.14055 0.24495 0.60330 0.34093 -0.46529 -0.62501 1.69548 1.50382 -0.27574 0.30077 -0.14949 0.43921 0.62882 1.88787 -0.79664 0.19344 -0.09939 0.01587 0.06490 -0.01767 -0.09346 0.01639 -0.03616 -0.01309 -0.01815 0.00181 -0.01455 0.02188 -0.01197 -0.00642 -0.01965 -0.03408 -0.00394 -0.08542 0.00593 -0.00393 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.15984 0.83027 0.88851 0.81666 1.03650 0.84049 1.03051 0.14491 0.33031 0.23462 1.17439 0.81377 0.71768 0.60185 0.83433 0.86907 0.85625 -0.01981 -0.03254 -0.11087 1.17422 0.81399 0.71431 0.74690 0.86099 0.91794 0.90759 0.08110 0.19221 0.22528 1.17429 0.81409 0.71828 0.69097 0.93375 0.84319 0.88098 0.18902 0.05218 0.16332 1.17430 0.81413 0.72014 0.66896 0.94387 0.84791 0.86254 0.16681 0.05204 0.16350 1.17444 0.81382 0.75107 0.46197 0.90439 0.77258 0.88550 -0.12064 0.13505 -0.20204 1.17462 0.81374 0.76809 0.44946 0.90591 0.68774 0.88168 0.05319 0.22178 -0.00762 1.17440 0.81394 0.72217 0.52151 0.85171 0.85174 0.85568 0.01183 -0.00527 -0.00518 1.17429 0.81416 0.72126 0.63621 0.91681 0.85949 0.88173 0.18506 0.04238 0.14846 1.17424 0.81432 0.72189 0.70194 0.91746 0.87160 0.91604 0.24162 0.15230 0.23071 1.17431 0.81426 0.72359 0.61334 0.91575 0.85507 0.87797 0.19962 0.05579 0.12850 1.17437 0.81399 0.74881 0.57247 0.93073 0.79279 0.89610 0.09827 0.24797 0.12417 1.17437 0.81401 0.75082 0.54558 0.91506 0.79164 0.91148 0.03046 0.23991 0.22021 1.17427 0.81425 0.72449 0.71332 0.92435 0.88211 0.89441 0.21675 0.17266 0.20955 1.17427 0.81426 0.72463 0.70721 0.92378 0.87377 0.89989 0.22416 0.15620 0.20466 1.17426 0.81425 0.72191 0.72290 0.87274 0.91843 0.91326 0.17116 0.22516 0.23684 1.17427 0.81435 0.72482 0.68492 0.91412 0.89429 0.88983 0.23352 0.18895 0.18441 1.17441 0.81408 0.75218 0.53852 0.91308 0.78451 0.90764 -0.02200 0.22866 0.16819 1.17441 0.81410 0.75301 0.53957 0.93028 0.78150 0.89361 0.12528 0.21828 0.03736 1.17441 0.81415 0.75370 0.54084 0.92833 0.78506 0.89262 0.10878 0.20318 0.04711 0.51428 0.24726 0.51042 0.24661 0.51592 0.31036 0.51014 0.24498 0.51674 0.29934 0.50818 0.22489 0.51305 0.27492 0.51779 0.28381 0.51049 0.25738 0.51301 0.27683 0.51094 0.27658 0.51412 0.28938 0.51411 0.29224 0.52160 0.23789 0.51822 0.25637 0.51390 0.25465 0.51025 0.27672 0.51051 0.26691 0.51056 0.26639 0.51239 0.27233 0.50990 0.27518 0.51071 0.27424 0.50964 0.26275 0.51042 0.26261 0.50636 0.26068 0.51117 0.28296 0.51094 0.27625 0.51162 0.27416 0.51699 0.26345 0.51684 0.26203 0.51628 0.25793 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.312625 0.295879 -0.634533 -0.460076 -0.414194 0.423848 0.051423 0.207480 -0.379841 -0.742122 -0.358207 -0.399664 -0.393554 -0.726169 -0.702832 -0.770903 -0.703475 -0.259283 -0.267403 -0.248201 0.238458 0.242976 0.173712 0.244885 0.183920 0.266931 0.212034 0.198401 0.232129 0.210160 0.212472 0.196507 0.193649 0.240511 0.225415 0.231449 0.213029 0.222580 0.223051 0.215273 0.214921 0.215059 0.227614 0.226965 0.232967 0.205873 0.212812 0.214225 0.219558 0.221123 0.225792 0.00000 7.83738856e-01 7.90974274e-02 6.73854725e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9921 0.2010 1.7128 2.6348 -112.9044 -129.1845 -125.6428 2.6173 3.3891 4.3328 9.6728 -6.6073 -3.0656 2.6173 3.3891 4.3328 -23.6997 14.7244 12.6353 -0.6841 4.1163 5.9376 -21.5057 10.7916 -2.2851 -5.8394 -4689.9593 -2865.8165 -1334.6442 -0.8901 -51.4374 -10.3252 -0.4044 -27.7321 5.3296 -1349.8800 -1004.8895 -693.9565 34.8101 -14.1058 -30.4372 0 -796.2346976 7.669E-9 3.104E-5 7.191499,-4.91233,-2.279169,1.9458743,2.5197003,3.2213472 C01 [X(C19H31N1)] 0.7837389 0.0790974 0.6738547 @ -0.000115112 -0.000031643 -0.000052246 0.000004337 0.000046782 -0.000011021 -0.000009439 0.000058989 -0.000070254 0.000022334 0.000066136 0.000011507 0.000082908 0.000025991 0.000002584 0.000029415 0.000082085 -0.000062922 0.000002456 -0.000021735 -0.000008534 0.000066924 0.000018903 0.000017212 0.000067690 -0.000032524 0.000018649 0.000008417 -0.000033361 -0.000044915 -0.000005438 -0.000009263 0.000034375 0.000026635 0.000001406 0.000055741 -0.000006248 -0.000048571 -0.000023211 -0.000016574 -0.000033489 0.000019625 -0.000033205 0.000007605 0.000042992 0.000006929 -0.000009959 0.000006170 -0.000002317 -0.000005440 -0.000019030 -0.000010350 0.000023575 0.000069895 -0.000042697 -0.000042083 -0.000028400 -0.000047127 0.000015914 0.000050433 0.000026329 -0.000016309 0.000009876 -0.000032585 -0.000059587 -0.000029215 -0.000024240 0.000022085 0.000018991 0.000041486 0.000005012 -0.000012971 -0.000043220 -0.000008633 -0.000031480 -0.000027838 0.000015069 0.000012437 0.000006603 -0.000011290 -0.000006191 -0.000055831 -0.000022855 -0.000036038 -0.000034249 0.000002791 0.000037480 0.000012796 0.000016086 0.000034858 0.000014544 -0.000002685 -0.000026499 0.000010605 0.000006447 -0.000008864 -0.000013333 -0.000002947 -0.000001587 -0.000010012 -0.000005883 0.000017238 -0.000001671 -0.000020364 -0.000011769 -0.000018252 0.000007050 0.000018977 0.000026060 0.000004360 0.000030188 -0.000005889 0.000035256 -0.000033857 0.000010795 -0.000040225 -0.000044516 0.000031375 -0.000004321 0.000009091 0.000021511 0.000007404 0.000005374 0.000034909 -0.000032360 -0.000018343 -0.000004432 0.000027972 -0.000049305 0.000003716 -0.000004182 0.000006891 0.000036425 0.000024897 0.000018329 0.000036550 0.000009564 0.000012529 -0.000024208 -0.000001825 0.000024665 0.000005269 -0.000035509 -0.000016136 -0.000002531 0.000008748 0.000039652 -0.000022854 -0.000006203 -0.000008218 -0.000027365 0.000003119 0.000029763 242.20999999999987 AuxInfo=1/0/N:17,10,14,15,16,11,5,9,20,18,19,12,13,4,3,6,7,8,2,1/E:(3,4,5)(10,11)(12,13)/CRV:9.3,10.3,11.3,12.3,13.3,16.3,17.3,20.2/rA:51N2CCCCC3C3CCCCC3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s7;s4;s5;s9;s6;s6;s8;s8;s8;s11;s12;s13;s18s19;s3;s3;s4;s4;s5;s5;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000264894 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H31N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 242.20999999999987 0 1 AuxInfo=1/0/N:17,10,14,15,16,11,5,9,20,18,19,12,13,4,3,6,7,8,2,1/E:(3,4,5)(10,11)(12,13)/CRV:9.3,10.3,11.3,12.3,13.3,16.3,17.3,20.2/rA:51N2CCCCC3C3CCCCC3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s7;s4;s5;s9;s6;s6;s8;s8;s8;s11;s12;s13;s18s19;s3;s3;s4;s4;s5;s5;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26917.inp" -scrdir="/scratch/" chk=000264894-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 000264894 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000229 0.000058 0.034424 0.009350 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.812767e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1632.7684989097 262 604 262 76 76 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 51 51 51 1.00e+00 60 F C19H31N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.20999999999987 AuxInfo=1/0/N:17,10,14,15,16,11,5,9,20,18,19,12,13,4,3,6,7,8,2,1/E:(3,4,5)(10,11)(12,13)/CRV:9.3,10.3,11.3,12.3,13.3,16.3,17.3,20.2/rA:51N2CCCCC3C3CCCCC3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s7;s4;s5;s9;s6;s6;s8;s8;s8;s11;s12;s13;s18s19;s3;s3;s4;s4;s5;s5;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3823622 0.2304823 0.1879915 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= 16653 NPrTT= 82323 LenC2= 15171 LenP2D= 47576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.48D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 252 252 253 254 254 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -795.736040678471 -795.887431294078 -0.151390615607 -796.196255350499 -0.308824056421 -796.193906758334 0.002348592165 -796.233846398383 -0.039939640048 -796.234207694085 -0.000361295702 -796.234251238263 -0.000043544178 -796.234274520897 -0.000023282635 -796.234674190500 -0.000399669603 -796.234674612899 -0.000000422399 -796.234674771755 -0.000000158856 -796.234674958413 -0.000000186658 -796.234675005368 -0.000000046954 -796.234675006513 -0.000000001145 -796.234675006650 -0.000000000137 -796.234675006669 -0.000000000019 -796.234675007 16 7.917385163606e+02 -5.112073776739e+03 1.891332086462e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845595. IVT= 228172 IEndB= 228172 NGot= 939524096 MDV= 345774094 LenX= 345774094 LenY= 345705009 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523320 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602632111. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 2.92D+02 6.10D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 5.26D+01 1.82D+00. 153 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 1.81D-01 4.03D-02. 153 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 3.16D-05 5.80D-04. 63 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 7.29D-09 8.46D-06. 3 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 5.61D-13 3.96D-08. 1 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 4.95D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 679 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.253 0.954 181.939 8.192 10.904 195.667 389.152 -4.286 273.630 15.619 45.927 385.961 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6112.500S Mon Mar 5 21:13:24 2018 -13.97757 -9.94872 -9.92852 -9.90829 -9.90472 -9.89879 -9.89838 -9.89749 -9.89511 -9.89385 -9.89382 -9.89344 -9.89326 -9.89285 -9.88003 -9.87460 -9.87320 -9.87119 -9.86921 -9.86598 -0.82737 -0.77231 -0.73728 -0.73307 -0.69788 -0.66756 -0.65942 -0.65411 -0.64072 -0.62522 -0.62075 -0.58999 -0.55115 -0.53688 -0.53098 -0.52645 -0.50073 -0.48915 -0.46667 -0.45287 -0.43308 -0.41137 -0.40740 -0.39962 -0.39547 -0.39264 -0.38850 -0.38404 -0.36861 -0.36439 -0.36191 -0.35546 -0.35146 -0.34581 -0.33827 -0.33295 -0.33099 -0.32697 -0.31899 -0.31309 -0.31000 -0.30448 -0.30013 -0.29752 -0.29393 -0.29070 -0.28191 -0.27703 -0.26928 -0.26428 -0.25704 -0.25292 -0.24946 -0.21760 -0.20766 -0.19386 -0.03910 -0.02828 -0.02743 0.05116 0.08322 0.08498 0.09406 0.09734 0.09974 0.10043 0.10449 0.11359 0.11663 0.12296 0.12397 0.12603 0.13312 0.13805 0.13903 0.14211 0.14598 0.14982 0.15817 0.15908 0.16239 0.16764 0.17177 0.17415 0.17723 0.18409 0.18657 0.18963 0.19443 0.19755 0.20180 0.20464 0.20683 0.21269 0.21484 0.21860 0.22144 0.22625 0.23238 0.23497 0.23752 0.24231 0.24760 0.25527 0.26219 0.26404 0.27671 0.28151 0.28335 0.28578 0.29036 0.29508 0.30056 0.30291 0.30971 0.32086 0.32493 0.33005 0.33233 0.34799 0.35319 0.35401 0.35913 0.36063 0.37145 0.37906 0.38336 0.38762 0.39224 0.39921 0.40285 0.40618 0.41244 0.41331 0.42261 0.42378 0.42827 0.43505 0.44596 0.45601 0.46492 0.46827 0.47320 0.47996 0.49068 0.50077 0.50967 0.51378 0.52652 0.53282 0.54064 0.55451 0.56172 0.58000 0.58447 0.59502 0.61847 0.62438 0.62957 0.63405 0.63638 0.65044 0.66166 0.67220 0.69900 0.70701 0.73162 0.75693 0.76922 0.81629 0.85762 0.88509 0.89540 0.91445 0.92245 0.92859 0.93871 0.94938 0.95817 0.97167 0.98155 0.99047 1.01312 1.01948 1.03593 1.03976 1.04711 1.04836 1.06524 1.07381 1.08151 1.08692 1.09224 1.10954 1.11886 1.12162 1.13501 1.13910 1.14866 1.15593 1.15969 1.16885 1.17751 1.19958 1.20101 1.23260 1.23783 1.24043 1.26235 1.26892 1.29795 1.31514 1.33521 1.34152 1.36597 1.36963 1.38172 1.42097 1.48674 1.51558 1.54668 1.59682 22.35602 22.50096 22.53353 22.56872 22.57742 22.60056 22.61336 22.62643 22.63248 22.64357 22.65959 22.68232 22.68650 22.69620 22.70334 22.71459 22.73364 22.77868 22.80677 31.54803 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.312745 0.295762 -0.634439 -0.459970 -0.414072 0.423662 0.051596 0.207564 -0.379841 -0.742123 -0.358218 -0.399583 -0.393543 -0.726199 -0.702909 -0.770929 -0.703455 -0.259250 -0.267406 -0.248203 0.238425 0.242943 0.173698 0.244882 0.183908 0.266920 0.212029 0.198391 0.232133 0.210147 0.212468 0.196510 0.193648 0.240523 0.225411 0.231437 0.213039 0.222578 0.223056 0.215284 0.214931 0.215048 0.227595 0.226977 0.232938 0.205867 0.212809 0.214219 0.219562 0.221129 0.225795 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 N C C C C C C C C C C C C C C C C C C C -0.079807 0.295762 -0.153072 -0.041390 0.036756 0.423662 0.051596 0.207564 0.030580 -0.087374 0.031939 -0.159060 -0.168132 -0.059145 -0.049638 -0.101309 -0.070559 -0.039688 -0.046277 -0.022408 0.00000 7.96876449e-01 -6.11563634e-02 -6.60200742e-01 2.43252604e+02 9.53596224e-01 1.81939309e+02 8.19242780e+00 1.09043782e+01 1.95666516e+02 -10.8434 -5.9510 -0.0009 -0.0007 -0.0005 7.9619 31.2572 34.8024 44.7920 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.9109 34.6080 44.7565 47.5560 65.7091 72.9683 74.9125 85.0046 112.4441 125.8846 168.6424 185.6428 189.2934 213.5131 223.1929 230.7730 238.2717 251.4167 263.2654 285.8197 290.5191 302.9417 311.2520 323.3190 347.5230 364.1215 382.3618 406.0820 407.3557 436.9531 454.9236 499.5665 523.6566 553.4996 589.1297 599.1716 618.4043 701.5479 704.8701 729.5767 754.1620 762.6811 779.9133 793.4046 830.1029 839.6848 849.3172 873.4725 894.5316 897.7269 915.6703 924.5700 930.1237 940.9582 942.3751 968.5985 973.2323 989.1799 990.6606 995.4867 1011.9149 1021.0661 1030.1427 1034.3071 1051.4173 1079.6864 1082.8535 1088.1889 1089.3512 1104.2919 1119.0799 1169.5132 1172.4348 1194.1836 1202.5697 1205.7556 1214.0832 1221.7869 1225.5174 1247.2922 1264.8169 1269.9666 1273.5075 1288.1978 1311.5625 1323.2130 1326.8346 1342.6466 1355.5742 1368.2625 1374.0523 1374.8386 1376.8699 1384.8469 1389.7628 1402.3876 1431.5878 1442.6630 1461.3329 1462.6863 1465.5124 1466.7203 1470.8080 1472.5250 1477.2101 1478.5210 1482.1825 1482.8247 1483.9708 1485.8533 1488.6335 1489.5048 1498.5078 1586.8280 1610.3806 1615.5136 2958.7519 2966.2039 2968.8395 2970.5602 2971.5847 2972.5769 2975.8396 2978.9299 2979.7196 2985.5149 2998.5828 3017.7375 3023.7406 3048.3309 3051.8096 3063.3810 3064.2742 3066.4406 3068.8330 3069.5839 3071.0265 3076.3710 3078.5696 3080.5559 3085.7134 3117.4425 3124.7217 3140.5055 3151.6414 3163.5493 3307.3672 3.3579 3.0440 3.3931 3.6663 1.7365 2.4160 3.7795 3.3233 3.0471 2.6623 1.7062 1.4592 2.0862 2.0664 2.8470 1.1913 1.7248 1.8707 1.5680 2.1041 1.6927 1.7514 2.5805 2.4352 2.2407 2.3021 2.7357 2.8653 3.0684 2.6438 2.7791 3.2914 3.0568 2.2089 3.0674 2.9748 6.3628 4.2851 1.6413 1.1245 2.1244 1.6777 1.4293 2.0700 2.0168 1.9634 1.2554 1.6362 1.7985 1.7923 1.4956 1.6131 1.6022 1.2134 1.3733 1.8335 1.4199 2.2011 2.2399 2.2098 1.7742 1.4522 2.2053 1.6887 2.5234 2.2718 2.0662 1.5244 1.8860 2.2035 2.2986 3.1957 1.0567 1.7979 1.2396 2.7284 2.1284 2.5316 1.5139 1.2306 1.6170 1.3899 1.1911 1.0933 1.3604 1.3890 1.4194 1.4465 1.5273 1.9305 1.1845 1.2286 3.4694 1.2591 1.2185 1.2029 2.1910 1.1164 1.0569 1.0707 1.0620 1.0586 1.0583 1.0711 1.0424 1.0533 1.1341 1.0542 1.0937 1.5371 1.0818 1.1386 1.0591 5.7256 6.0261 6.6027 1.0577 1.0595 1.0587 1.0366 1.0363 1.0378 1.0348 1.0630 1.0374 1.0636 1.0975 1.0948 1.1004 1.1001 1.0968 1.0995 1.0988 1.1002 1.1000 1.0996 1.0997 1.0996 1.0982 1.0997 1.0987 1.0840 1.0874 1.0925 1.0941 1.0994 1.0739 0.0019 0.0021 0.0040 0.0049 0.0044 0.0076 0.0125 0.0141 0.0227 0.0249 0.0286 0.0296 0.0440 0.0555 0.0836 0.0374 0.0577 0.0697 0.0640 0.1013 0.0842 0.0947 0.1473 0.1500 0.1594 0.1798 0.2356 0.2784 0.3000 0.2974 0.3389 0.4840 0.4939 0.3987 0.6273 0.6292 1.4336 1.2426 0.4805 0.3527 0.7119 0.5750 0.5122 0.7677 0.8188 0.8156 0.5335 0.7355 0.8479 0.8510 0.7388 0.8124 0.8167 0.6330 0.7186 1.0135 0.7924 1.2690 1.2952 1.2902 1.0704 0.8920 1.3788 1.0644 1.6435 1.5603 1.4274 1.0636 1.3187 1.5832 1.6961 2.5753 0.8558 1.5107 1.0562 2.3371 1.8484 2.2265 1.3397 1.1280 1.5241 1.3207 1.1382 1.0690 1.3788 1.4329 1.4723 1.5363 1.6536 2.1294 1.3176 1.3683 3.8752 1.4227 1.3866 1.3939 2.6457 1.3690 1.3297 1.3496 1.3439 1.3417 1.3489 1.3684 1.3402 1.3566 1.4679 1.3656 1.4190 1.9994 1.4124 1.4884 1.4012 8.4943 9.2076 10.1529 5.4557 5.4922 5.4977 5.3894 5.3914 5.4031 5.3992 5.5577 5.4268 5.5855 5.8142 5.8742 5.9280 6.0228 6.0183 6.0790 6.0790 6.0954 6.1036 6.1046 6.1107 6.1316 6.1325 6.1486 6.1639 6.2067 6.2556 6.3486 6.4030 6.4829 6.9208 0.2048 0.2006 0.0182 0.5337 0.0343 0.0049 0.5861 0.5534 0.2984 0.2189 1.1309 0.2568 0.0649 1.0247 0.8275 0.0446 0.3170 0.1970 0.2343 0.3775 0.4074 0.4005 0.0566 0.5459 0.2642 0.9569 2.5189 0.0882 0.3559 1.3557 3.4234 5.8524 6.4364 1.4150 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