Gaussian 09 GINC-KIMIK2066 CBGUSER 000052690 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 280.23809999999986 0 1 AuxInfo=1/0/N:22,23,18,19,20,21,14,15,16,17,5,12,13,11,7,8,9,10,3,4,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3/rA:47NNCCCCC3C3C3C3CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s1;s3;s4;s6s7;s6s8;s2;s1s11;s1s11;s7;s8;s9;s10;s14;s15;s16s18;s17s19;s2;s2;s3;s4;s5;s5;s6;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24813.inp" -scrdir="/scratch/" chk=000052690.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000052690 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 14 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 14.0030740 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 6 12 13 11 22 23 4 5 7 24 5 8 25 26 27 9 10 28 9 14 10 15 16 17 12 13 29 30 31 32 33 18 34 19 35 20 36 21 37 20 38 21 39 40 41 42 43 44 45 46 47 1.4659 1.4835 1.4834 1.4406 1.4634 1.4633 1.5146 1.5069 1.5128 1.0894 1.5071 1.5127 1.0894 1.0841 1.084 1.5239 1.5239 1.1012 1.4154 1.4097 1.4153 1.4098 1.4085 1.4085 1.5352 1.5351 1.0992 1.0984 1.0952 1.0953 1.0986 1.3948 1.0886 1.3949 1.0885 1.3927 1.0876 1.3927 1.0876 1.388 1.0858 1.388 1.0858 1.0858 1.0859 1.0945 1.0965 1.0965 1.0958 1.0963 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 12 11 11 22 4 4 5 5 7 3 3 5 5 8 3 3 4 4 26 1 1 1 9 9 10 3 3 9 4 4 10 6 6 7 6 6 8 2 2 2 12 12 13 1 1 1 11 11 30 1 1 1 11 11 32 7 7 18 8 8 19 9 9 20 10 10 21 14 14 20 15 15 21 16 16 18 17 17 19 2 2 2 42 42 43 2 2 2 45 45 46 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 12 13 13 22 23 23 7 24 7 24 24 8 25 8 25 25 26 27 26 27 27 9 10 28 10 28 28 9 14 14 10 15 15 7 16 16 8 17 17 12 13 29 13 29 29 11 30 31 30 31 31 11 32 33 32 33 33 18 34 34 19 35 35 20 36 36 21 37 37 20 38 38 21 39 39 18 40 40 19 41 41 42 43 44 43 44 44 45 46 47 46 47 47 110.883 110.8892 88.4532 110.4651 110.7149 110.3643 123.2778 114.5647 119.3081 115.4413 113.9471 123.2664 114.5758 119.295 115.4326 113.9645 118.7208 117.6465 118.721 117.6444 113.7741 114.1675 113.3318 107.1091 111.5341 104.514 105.2616 123.0988 119.0936 117.7863 123.0993 119.0906 117.7892 121.7552 118.4348 119.7936 121.7571 118.4315 119.795 112.7482 112.7535 115.8851 84.7535 112.8913 113.9399 88.3107 115.2774 114.1802 115.1984 114.8521 108.2015 88.3184 114.0726 116.3494 114.6724 114.8385 107.8614 121.8594 119.5301 118.6104 121.8576 119.5269 118.6154 120.9961 120.5798 118.4241 120.9916 120.5282 118.4801 119.8223 120.0209 120.1567 119.813 120.0229 120.164 119.7396 120.0841 120.1763 119.7509 120.0807 120.1683 112.2396 112.0178 110.3151 108.3357 105.6894 107.9574 110.5639 112.1754 110.7844 108.3766 106.5629 108.1721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 12 12 12 13 13 13 6 6 6 13 13 13 6 6 6 12 12 12 22 22 22 23 23 23 11 11 11 23 23 23 11 11 11 22 22 22 7 7 24 24 7 7 24 24 4 4 5 5 24 24 8 8 25 25 3 3 5 5 25 25 1 1 10 10 28 28 1 1 9 9 28 28 3 3 14 14 3 3 9 9 4 4 15 15 4 4 10 10 6 6 7 7 6 6 8 8 2 2 2 13 13 13 29 29 29 2 2 2 12 12 12 29 29 29 7 7 34 34 8 8 35 35 9 9 36 36 10 10 37 37 14 14 38 38 15 15 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 22 22 22 22 22 22 23 23 23 23 23 23 4 4 4 4 5 5 5 5 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 9 10 28 9 10 28 11 30 31 11 30 31 11 32 33 11 32 33 12 13 29 12 13 29 42 43 44 42 43 44 45 46 47 45 46 47 8 25 8 25 26 27 26 27 9 14 9 14 9 14 26 27 26 27 10 15 10 15 10 15 7 16 7 16 7 16 8 17 8 17 8 17 6 16 6 16 18 34 18 34 6 17 6 17 19 35 19 35 20 36 20 36 21 37 21 37 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 20 38 20 38 21 39 21 39 18 40 18 40 19 41 19 41 16 40 16 40 17 41 17 41 60.0059 -170.8186 -55.1789 156.5913 -74.2332 41.4065 135.9749 18.7739 -107.4317 24.1686 -93.0323 140.762 -135.9702 107.6529 -18.9423 -24.17 -140.5469 92.858 -59.993 -153.9114 72.2516 177.4438 83.5254 -50.3117 64.9459 -57.1919 -177.4789 -172.286 65.5762 -54.7108 -177.1031 61.7976 -59.1951 60.275 -60.8243 178.183 0.0185 -146.5127 146.5116 -0.0196 -5.1034 138.6003 -146.5941 -2.8905 40.7147 -141.0016 112.0058 -69.7105 -105.962 72.3217 5.0904 -138.6102 146.5815 2.8809 -40.7256 140.9736 -111.9896 69.7096 105.9872 -72.3137 65.3118 -116.1659 -64.7601 113.7622 -177.9925 0.5299 -65.7221 115.7553 64.7836 -113.739 177.5476 -0.9749 -2.572 178.9253 179.1232 0.6205 -178.9095 0.9798 -0.5346 179.3547 2.5476 -178.9496 -179.1308 -0.628 178.9214 -0.9598 0.5304 -179.3508 -178.9534 0.9658 -0.4013 179.5179 178.9574 -0.9673 0.405 -179.5197 -135.898 -18.6246 108.1291 -23.3999 93.8734 -139.3729 90.4003 -152.3263 -25.5726 135.8947 -108.2831 17.4891 23.4019 139.2241 -95.0036 -89.3424 26.4798 152.2521 0.2101 -179.8814 -179.6803 0.2283 -0.1902 179.8979 179.6921 -0.2198 0.0644 -179.9482 -179.8565 0.1309 -0.0525 179.9439 179.8737 -0.1299 0.0343 -179.9531 -179.8741 0.1385 -0.0577 179.9459 179.8541 -0.1423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 17391 NPrTT= 88126 LenC2= 15580 LenP2D= 49325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.31D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00497 0.00620 0.00832 0.00855 0.00951 0.01057 0.01112 0.01126 0.01239 0.01455 0.01524 0.01591 0.01874 0.02051 0.02051 0.02061 0.02062 0.02078 0.02079 0.02149 0.02187 0.02192 0.02196 0.02198 0.02220 0.02221 0.02605 0.02675 0.02764 0.02975 0.03061 0.03121 0.03808 0.04775 0.04882 0.04993 0.05231 0.05752 0.06244 0.06318 0.06688 0.07026 0.07076 0.07112 0.07307 0.07522 0.07552 0.07730 0.07870 0.09031 0.09567 0.09982 0.10190 0.11436 0.11699 0.12959 0.14752 0.15866 0.15987 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16013 0.16029 0.16043 0.16187 0.16245 0.17377 0.17897 0.18261 0.19884 0.21680 0.22002 0.22004 0.22553 0.22732 0.22853 0.24281 0.24587 0.24600 0.24909 0.26706 0.27367 0.28991 0.29233 0.29785 0.30740 0.30852 0.31736 0.31996 0.33234 0.33711 0.33848 0.33929 0.34034 0.34086 0.34098 0.34153 0.34212 0.34254 0.34310 0.34856 0.34866 0.34890 0.34979 0.35038 0.35083 0.35097 0.35286 0.35300 0.35301 0.35312 0.35472 0.35520 0.35856 0.36511 0.36756 0.38164 0.40493 0.40867 0.41037 0.41069 0.43502 0.44086 0.45652 0.45708 0.45892 0.46545 0.47147 0.47172 RFO step: Lambda=-5.36884412D-08. 1 2 0.00104201 0.00000062 0.00000027 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 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2.13755 2.06937 2.07535 2.13166 2.07144 2.07981 2.13315 2.07022 2.07958 2.03394 2.03057 1.96064 1.51488 1.94055 1.94163 1.54487 1.97374 1.99819 1.92332 2.07544 1.92305 1.54492 1.99821 1.97483 2.07507 1.92254 1.92310 2.12154 2.06849 2.09315 2.12152 2.06831 2.09334 2.12061 2.07559 2.08698 2.12083 2.07575 2.08660 2.08531 2.09791 2.09996 2.08528 2.09775 2.10015 2.08374 2.09752 2.10191 2.08380 2.09768 2.10171 1.91592 1.97733 1.91187 1.88502 1.88595 1.88536 1.91228 1.97675 1.91594 1.88578 1.88585 1.88484 1.14136 -2.94835 -0.90455 2.99596 -1.09375 0.95005 2.43826 0.49448 -1.72768 0.31662 -1.62717 2.43386 -2.43695 1.72938 -0.49386 -0.31661 -2.43346 1.62649 -1.15823 -2.90753 1.10952 2.91260 1.16329 -1.10284 0.99918 -1.10955 3.06736 -3.07463 1.09982 -1.00645 -3.06482 1.11164 -0.99650 1.00779 -1.09894 3.07611 0.00053 -2.50789 2.50851 0.00009 -0.11513 2.41785 -2.59299 -0.06001 0.73450 -2.45570 2.01247 -1.17773 -1.77971 1.31327 0.11319 -2.41889 2.59180 0.05973 -0.73227 2.45559 -2.00934 1.17852 1.78225 -1.31308 1.09096 -2.07582 -1.09299 2.02341 -3.11983 -0.00343 -1.08785 2.07739 1.09674 -2.02121 3.12429 0.00634 -0.07772 3.08919 3.11267 -0.00361 -3.09012 0.05638 0.00465 -3.13203 0.07280 -3.09256 -3.11521 0.00262 3.09272 -0.05385 -0.00429 3.13233 -3.11753 0.01988 -0.00037 3.13704 3.11937 -0.01791 0.00068 -3.13659 -2.36512 -0.37359 1.87000 -0.30637 1.68516 -2.35444 1.64083 -2.65083 -0.40725 2.36829 -1.86687 0.37568 0.30639 2.35442 -1.68621 -1.63974 0.40829 2.65084 -0.00161 -3.14017 3.13500 -0.00355 0.00258 3.14063 -3.13397 0.00408 0.00344 3.14149 -3.13395 0.00410 -0.00242 -3.14111 3.13484 -0.00386 -0.00243 -3.14047 3.13612 -0.00192 0.00079 3.13948 -3.13726 0.00144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000009 0.004363 0.001042 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.913463e-08 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 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 6 12 13 11 22 23 4 5 7 24 5 8 25 26 27 9 10 28 9 14 10 15 16 17 12 13 29 30 31 32 33 18 34 19 35 20 36 21 37 20 38 21 39 40 41 42 43 44 45 46 47 1.4874 1.5129 1.5128 1.4707 1.4781 1.478 1.524 1.5444 1.5049 1.0973 1.5446 1.5049 1.0974 1.0952 1.0947 1.5339 1.5337 1.122 1.4251 1.418 1.4253 1.4182 1.4163 1.4163 1.564 1.5639 1.1182 1.1138 1.1025 1.1026 1.1134 1.4115 1.0968 1.4115 1.0968 1.4123 1.0972 1.4122 1.0971 1.413 1.0959 1.413 1.0959 1.0957 1.0957 1.1042 1.1202 1.1048 1.1048 1.1201 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 6 6 12 11 11 22 4 4 5 5 7 3 3 5 5 8 3 3 4 4 26 1 1 1 9 9 10 3 3 9 4 4 10 6 6 7 6 6 8 2 2 2 12 12 13 1 1 1 11 11 30 1 1 1 11 11 32 7 7 18 8 8 19 9 9 20 10 10 21 14 14 20 15 15 21 16 16 18 17 17 19 2 2 2 42 42 43 2 2 2 45 45 46 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 12 13 13 22 23 23 7 24 7 24 24 8 25 8 25 25 26 27 26 27 27 9 10 28 10 28 28 9 14 14 10 15 15 7 16 16 8 17 17 12 13 29 13 29 29 11 30 31 30 31 31 11 32 33 32 33 33 18 34 34 19 35 35 20 36 36 21 37 37 20 38 38 21 39 39 18 40 40 19 41 41 42 43 44 43 44 44 45 46 47 46 47 47 117.3266 117.4151 90.5166 111.9274 111.8183 112.1152 123.5778 113.9901 121.3827 115.0605 112.865 123.5246 114.008 121.3482 115.0707 112.9064 117.1911 118.5373 117.1553 118.5389 115.0149 111.2074 111.1508 109.0574 112.1333 106.5463 106.4831 122.5233 118.5111 118.9083 122.4697 118.5684 118.91 122.1354 118.6842 119.1651 122.2255 118.6105 119.1504 116.5304 116.3394 112.3452 86.798 111.1764 111.2527 88.5163 113.0908 114.4914 110.1917 118.9128 110.1816 88.5223 114.4915 113.1475 118.8942 110.1586 110.1762 121.5541 118.5184 119.9268 121.5533 118.508 119.9381 121.5009 118.9255 119.5732 121.5133 118.9351 119.5511 119.4807 120.2017 120.3174 119.4786 120.1928 120.3283 119.3902 120.1806 120.4289 119.394 120.1885 120.4173 109.7801 113.2931 109.5493 108.0015 108.0457 108.0219 109.5644 113.2641 109.7827 108.0419 108.0449 107.9944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 12 12 12 13 13 13 6 6 6 13 13 13 6 6 6 12 12 12 22 22 22 23 23 23 11 11 11 23 23 23 11 11 11 22 22 22 7 7 24 24 7 7 24 24 4 4 5 5 24 24 8 8 25 25 3 3 5 5 25 25 1 1 10 10 28 28 1 1 9 9 28 28 3 3 14 14 3 3 9 9 4 4 15 15 4 4 10 10 6 6 7 7 6 6 8 8 2 2 2 13 13 13 29 29 29 2 2 2 12 12 12 29 29 29 7 7 34 34 8 8 35 35 9 9 36 36 10 10 37 37 14 14 38 38 15 15 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 22 22 22 22 22 22 23 23 23 23 23 23 4 4 4 4 5 5 5 5 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 9 10 28 9 10 28 11 30 31 11 30 31 11 32 33 11 32 33 12 13 29 12 13 29 42 43 44 42 43 44 45 46 47 45 46 47 8 25 8 25 26 27 26 27 9 14 9 14 9 14 26 27 26 27 10 15 10 15 10 15 7 16 7 16 7 16 8 17 8 17 8 17 6 16 6 16 18 34 18 34 6 17 6 17 19 35 19 35 20 36 20 36 21 37 21 37 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 20 38 20 38 21 39 21 39 18 40 18 40 19 41 19 41 16 40 16 40 17 41 17 65.4456 -168.8613 -51.763 171.673 -62.6339 54.4643 139.6652 28.3003 -99.0254 18.1348 -93.2301 139.4443 -139.5914 99.1169 -28.2522 -18.1359 -139.4275 93.2034 -66.3926 -166.6171 63.5301 166.8591 66.6346 -63.2182 57.2197 -63.6037 175.7117 -176.1928 62.9838 -57.7009 -175.6175 63.6808 -57.1157 57.7361 -62.9656 176.2379 0.0285 -143.6966 143.7263 0.0011 -6.6086 138.5267 -148.577 -3.4417 42.0748 -140.7101 115.2998 -67.4851 -101.9788 75.2364 6.4914 -138.5862 148.5031 3.4255 -41.9459 140.7057 -115.1183 67.5334 102.1278 -75.2206 62.5295 -118.9088 -62.6154 115.9463 -178.7432 -0.1815 -62.3472 119.0063 62.8288 -115.8177 178.9948 0.3482 -4.4487 176.9963 178.3468 -0.2082 -177.0498 3.2287 0.268 -179.4535 4.1711 -177.1894 -178.4892 0.1503 177.1993 -3.0846 -0.2452 179.471 -178.6263 1.1331 -0.021 179.7383 178.7275 -1.023 0.0385 -179.712 -135.5037 -21.394 107.1453 -17.5503 96.5594 -134.9012 94.0215 -151.8688 -23.3294 135.6828 -106.9673 21.5143 17.5511 134.901 -96.6174 -93.9457 23.4042 151.8858 -0.0929 -179.9166 179.6247 -0.199 0.147 179.9416 -179.5652 0.2294 0.1975 179.9974 -179.5603 0.2396 -0.1382 -179.9733 179.6108 -0.2243 -0.1399 -179.9393 179.6836 -0.1158 0.0457 179.8805 -179.7486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.23809999999986 AuxInfo=1/0/N:22,23,18,19,20,21,14,15,16,17,5,12,13,11,7,8,9,10,3,4,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3/rA:47NNCCCCC3C3C3C3CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s1;s3;s4;s6s7;s6s8;s2;s1s11;s1s11;s7;s8;s9;s10;s14;s15;s16s18;s17s19;s2;s2;s3;s4;s5;s5;s6;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.315138 0.000000 3.218183 6.412051 0.000000 3.212422 6.490127 1.514577 0.000000 4.409130 7.701187 1.506861 1.507060 0.000000 1.465881 4.246861 3.044147 3.044129 4.042179 0.000000 3.181716 6.133456 1.512751 2.663961 2.605898 2.568239 0.000000 3.169702 6.303501 2.663814 1.512746 2.605892 2.568222 3.174411 0.000000 2.510030 5.174118 2.574893 3.232191 3.666078 1.523916 1.415357 3.162710 0.000000 2.498141 5.334148 3.231987 2.574832 3.665904 1.523940 3.162518 1.415284 2.519836 0.000000 2.103204 1.440641 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8.035275 2.790692 1.120138 7.182465 6.695321 9.399097 9.011632 6.015760 2.643494 4.710931 4.882067 3.677676 3.820100 9.648477 8.732002 7.713300 7.001999 10.617055 9.347253 9.782301 8.578442 3.809079 2.664746 3.123052 1.800507 0.000000 4.169557 2.123300 7.109819 6.623414 8.109289 5.117732 7.304844 6.276372 6.468186 5.540723 2.674929 4.072735 2.735134 8.607404 7.056090 7.167625 5.715177 9.142989 7.195868 8.493588 6.568256 3.404869 1.104167 7.057763 6.262601 8.765679 8.684847 4.927129 3.099899 4.286925 4.963125 2.868319 2.508308 9.337059 7.797143 6.837514 5.502618 10.199034 8.016952 9.141029 6.988435 4.230161 3.809495 3.679370 1.787595 1.799461 0.000000 0.3196191 0.2044265 0.1554712 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= 269 269 269 269 270 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 17391 NPrTT= 88126 LenC2= 15512 LenP2D= 48927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.48D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 47 MxSgA2= 47. 1 Closed 1 0 1 -922.409774343511 -922.542222307790 -0.132447964279 -922.749890108170 -0.207667800380 -922.748248947748 0.001641160422 -922.754752456615 -0.006503508868 -922.755635087969 -0.000882631354 -922.755664716788 -0.000029628819 -922.755667376670 -0.000002659882 -922.755714739458 -0.000047362788 -922.755722522722 -0.000007783264 -922.755721543761 0.000000978961 -922.755722748935 -0.000001205173 -922.755722767649 -0.000000018714 -922.755722767983 -0.000000000334 -922.755722768171 -0.000000000187 -922.755722768163 0.000000000007 -922.755722768 16 9.192808902684e+02 -5.981310408212e+03 2.220618321193e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253832 IEndB= 253832 NGot= 402653184 MDV= 402493555 LenX= 402493555 LenY= 402415830 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.04287740e-01 9.78007516e-02 -1.79261192e-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 7 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 -0.019196092 0.003342295 0.010915334 0.016646859 0.003023980 0.003968948 0.012268934 0.013754714 0.013099988 0.008371193 -0.016371304 0.012985058 -0.022950204 0.002796025 -0.012027272 -0.021061651 0.001079992 0.010490971 0.001226984 -0.002210294 -0.006131107 0.001861349 0.001898840 -0.006253756 0.002723351 -0.007352927 -0.005159674 0.005337421 0.005369336 -0.002428324 -0.002367836 0.002749036 0.032292081 0.004931376 0.026081782 -0.031182828 0.002965847 -0.036564238 -0.032108762 -0.004530537 -0.001251580 -0.009891833 -0.003881393 0.002778732 -0.009895775 0.003385289 -0.005458558 -0.000121576 0.004711948 0.004729474 -0.000462296 -0.007517579 0.010063961 -0.004803438 -0.009681002 -0.007789273 -0.004744509 0.004242146 0.005399363 0.013356424 0.002741289 -0.006589882 0.013369453 0.007224972 0.004590923 0.008902666 0.001470746 -0.006926580 0.009941490 0.003242934 0.002535882 -0.002905254 0.002744274 -0.003138805 -0.002679254 -0.003538758 0.000421303 0.006160170 -0.004171954 0.000570601 -0.007041717 0.005770940 -0.000628870 0.011108007 0.003279465 -0.001007066 -0.008480845 0.003094590 -0.003797642 0.008526385 -0.003535028 0.006964472 -0.002506341 -0.004959669 -0.007240836 -0.001926633 0.003106053 0.006015859 0.008029024 -0.003653132 -0.000208764 -0.005164214 -0.003549317 0.001057972 -0.005182403 0.004151117 -0.004707904 0.003024235 0.005305787 0.003469227 0.003095256 -0.003332293 0.006119941 0.000131696 -0.004709495 -0.005124446 0.000100745 0.001083661 0.003720371 0.005803584 0.000126049 -0.003964578 0.005726650 -0.006716888 0.002834990 0.000334470 0.005386721 0.004848410 -0.013001692 0.005374478 -0.001911841 0.002746208 0.004864531 0.001406617 0.003512881 0.006408603 -0.000885729 -0.013345460 -0.004696075 -0.004492980 -0.000176761 0.036564238 0.009069158 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -922.779448683002 -922.779461690000 -0.000013006998 -922.779460774538 0.000000915463 -922.779462021909 -0.000001247372 -922.779462042506 -0.000000020597 -922.779462046422 -0.000000003916 -922.779462046862 -0.000000000440 -922.779462046867 -0.000000000005 -922.779462046898 -0.000000000031 -922.779462047 9 9.179620076760e+02 -5.931711253740e+03 2.196669510051e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253832 IEndB= 253832 NGot= 402653184 MDV= 402493555 LenX= 402493555 LenY= 402415830 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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 -13.988792 -13.982194 -9.929484 -9.925110 -9.910559 -9.910356 -9.908900 -9.908873 -9.907655 -9.907410 -9.906183 -9.905894 -9.901631 -9.901488 -9.899526 -9.899304 -9.899128 -9.898921 -9.897635 -9.897464 -9.895385 -9.895123 -9.893035 -0.860756 -0.826761 -0.794697 -0.768102 -0.761093 -0.715060 -0.677389 -0.666831 -0.665770 -0.650344 -0.637396 -0.600655 -0.596045 -0.566074 -0.560598 -0.545891 -0.530736 -0.519007 -0.501048 -0.495809 -0.483428 -0.456371 -0.438930 -0.438850 -0.437585 -0.429376 -0.419108 -0.408445 -0.396103 -0.395805 -0.386846 -0.384006 -0.377940 -0.371636 -0.369613 -0.345723 -0.345258 -0.342617 -0.340070 -0.332627 -0.326954 -0.321283 -0.317202 -0.316728 -0.315190 -0.311667 -0.291611 -0.291085 -0.283314 -0.279559 -0.272159 -0.260227 -0.243393 -0.220872 -0.217369 -0.212890 -0.196882 -0.168439 -0.155315 -0.042892 -0.036627 -0.027194 -0.020598 0.053455 0.082357 0.083543 0.087112 0.091432 0.096821 0.100663 0.109091 0.114249 0.114995 0.119394 0.122296 0.122937 0.125041 0.127803 0.132390 0.133675 0.137824 0.138971 0.141822 0.144424 0.147268 0.160053 0.163486 0.169517 0.178041 0.180695 0.185156 0.196621 0.202014 0.204490 0.206394 0.216208 0.216480 0.217472 0.223855 0.224743 0.232518 0.238366 0.241796 0.243802 0.254539 0.262361 0.265357 0.269626 0.271843 0.281679 0.286622 0.288329 0.289380 0.292542 0.297341 0.305245 0.308769 0.314246 0.323433 0.334144 0.339081 0.342963 0.344905 0.349146 0.351177 0.356806 0.359213 0.366950 0.371829 0.379497 0.380918 0.385657 0.386218 0.398280 0.399808 0.402609 0.409560 0.409973 0.412396 0.422557 0.424248 0.424454 0.430906 0.437204 0.443696 0.448543 0.450570 0.456916 0.464897 0.473594 0.475865 0.492617 0.493036 0.508200 0.509987 0.516615 0.540251 0.544006 0.553083 0.559866 0.573948 0.579081 0.601015 0.602225 0.612156 0.613855 0.629601 0.636588 0.637178 0.651456 0.656528 0.688505 0.715311 0.717773 0.731975 0.733976 0.745682 0.770316 0.775397 0.803043 0.815609 0.831056 0.840593 0.856192 0.871882 0.889222 0.903195 0.921183 0.927733 0.932172 0.945485 0.954391 0.959167 0.972901 0.993222 0.994851 1.004079 1.015997 1.030618 1.033480 1.051400 1.068540 1.082467 1.090996 1.096096 1.105337 1.107246 1.122446 1.139844 1.140155 1.155882 1.175663 1.178138 1.184674 1.202461 1.209995 1.226441 1.229504 1.255670 1.281324 1.288859 1.309819 1.323662 1.338260 1.355989 1.407535 1.413479 1.432667 1.483165 1.502423 1.572096 1.673190 22.303438 22.412687 22.508463 22.535983 22.578477 22.583146 22.592240 22.594976 22.595752 22.603383 22.611176 22.650694 22.659568 22.684175 22.697699 22.707737 22.724242 22.726221 22.735537 22.801923 22.819657 31.539304 31.574219 22.049622 22.047829 15.956507 15.958391 15.956999 15.956962 15.957329 15.957814 15.954182 15.954219 15.953397 15.953450 15.956348 15.955916 15.955508 15.955516 15.955891 15.955904 15.954239 15.954253 15.954108 15.954105 15.957044 1.627677 1.765936 1.463742 1.493711 1.489113 1.510233 1.608378 1.624095 1.610878 1.666008 1.403253 1.461025 1.572744 1.524361 1.424326 1.553813 1.493913 1.344069 1.429924 1.343124 1.282304 1.111462 1.067109 1.103578 1.190687 1.157006 1.221530 1.253096 1.361509 1.282639 1.372168 1.062167 1.229825 1.226476 1.268009 1.053413 1.248387 1.282807 1.126288 1.203762 1.286213 1.160815 1.115583 1.119431 1.209267 1.352335 1.367582 1.385991 1.423861 1.449072 1.511369 1.287526 1.413167 1.217126 1.179044 1.191397 1.274336 1.622384 1.734431 1.441572 1.358954 1.420639 1.485866 1.366793 1.329689 1.381228 1.462974 1.181379 1.328636 1.407809 1.221013 1.673725 1.227081 1.274166 1.149232 1.219989 1.389593 1.223155 1.341289 1.267925 1.254877 1.139243 1.151503 1.228828 1.233103 1.211196 1.290934 1.134940 1.315980 1.294253 1.329620 1.172695 1.546477 1.716936 1.143202 1.347841 1.353250 1.163435 1.298560 1.436738 1.261479 1.102955 1.410962 1.510979 1.297545 1.219278 1.397829 1.557034 1.503460 1.331732 1.374454 1.516607 1.372137 1.409964 1.486278 1.300940 1.512899 1.721618 1.339042 0.996824 1.782618 1.815023 1.854317 2.339893 2.065701 2.086891 2.177154 1.898381 1.684704 1.598616 1.636926 1.998772 1.871257 1.881920 2.238160 2.064601 1.848503 1.841488 1.782448 1.696187 2.348354 1.884847 2.385377 1.755575 1.833366 1.540545 2.309484 2.193335 1.742511 2.180016 1.873127 2.275415 1.821803 2.162679 2.181048 2.242417 1.855956 2.220313 2.026350 1.627654 2.070577 1.731187 2.072787 2.063995 1.805791 2.202291 2.557344 2.886559 3.375218 2.076148 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 1.15958 0.83058 0.84289 0.81289 0.93805 0.88259 1.13940 0.11670 0.07894 0.28354 1.15942 0.83088 0.83555 0.73803 0.91330 0.89218 1.20242 0.08829 0.04267 0.40434 1.17420 0.81414 0.72728 0.57221 0.88621 0.86692 0.90990 0.10859 0.07509 0.15019 1.17419 0.81415 0.72714 0.57277 0.89337 0.85915 0.91071 0.11572 0.06595 0.15187 1.17425 0.81430 0.73108 0.62470 0.84879 0.88259 0.93734 0.10643 0.17689 0.26349 1.17433 0.81381 0.72140 0.77907 0.85398 0.88691 0.86697 0.07908 0.16557 0.16212 1.17438 0.81379 0.75488 0.44687 0.82180 0.88365 0.88132 0.03220 -0.03977 -0.09991 1.17438 0.81379 0.75478 0.44706 0.83816 0.86788 0.88072 -0.01424 0.00677 -0.10173 1.17439 0.81373 0.75135 0.45597 0.81642 0.86792 0.89865 0.02793 -0.06691 -0.10044 1.17439 0.81373 0.75125 0.45668 0.82865 0.85669 0.89779 -0.01547 -0.02214 -0.09898 1.17440 0.81405 0.73565 0.55809 0.81867 0.86072 0.89705 0.00506 0.04583 0.17395 1.17438 0.81410 0.73666 0.65269 0.78747 0.88702 0.93965 0.07864 0.14812 0.21495 1.17437 0.81410 0.73664 0.65287 0.80462 0.86797 0.94184 0.08351 0.13669 0.22010 1.17438 0.81398 0.75132 0.56047 0.82653 0.88349 0.90544 0.21605 0.09093 0.18040 1.17438 0.81398 0.75126 0.56102 0.84283 0.86783 0.90473 0.19811 0.10643 0.18338 1.17439 0.81398 0.75306 0.54694 0.82620 0.88602 0.90275 0.25158 0.11785 0.19092 1.17439 0.81398 0.75314 0.54641 0.84323 0.86951 0.90218 0.23689 0.13039 0.19285 1.17441 0.81414 0.75364 0.53881 0.82095 0.89685 0.88838 0.18563 0.16470 0.01487 1.17441 0.81414 0.75365 0.53897 0.83988 0.87876 0.88755 0.17883 0.16999 0.01588 1.17441 0.81414 0.75353 0.53218 0.81670 0.88751 0.90313 0.13893 0.10930 0.12004 1.17441 0.81414 0.75352 0.53233 0.83231 0.87297 0.90207 0.11111 0.13820 0.11881 1.17429 0.81432 0.73374 0.69030 0.89044 0.85484 0.92986 0.17926 0.14343 0.21375 1.17429 0.81432 0.73377 0.69036 0.91484 0.83319 0.92721 0.20082 0.12383 0.21183 0.51540 0.24191 0.51541 0.24278 0.51092 0.25446 0.51395 0.25138 0.51489 0.29990 0.51379 0.26251 0.50945 0.29514 0.51825 0.24970 0.51830 0.25030 0.50959 0.29302 0.51606 0.23959 0.51603 0.23944 0.51689 0.24658 0.51691 0.24613 0.51639 0.25839 0.51638 0.25839 0.51637 0.25824 0.51636 0.25812 0.51480 0.24648 0.50870 0.30234 0.51290 0.26642 0.51292 0.26636 0.50873 0.30234 0.51484 0.24599 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 N 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 -0.085153 -0.107069 -0.284724 -0.285016 -0.559872 -0.503242 0.330793 0.332421 0.360977 0.357420 -0.083484 -0.433674 -0.432718 -0.402990 -0.403953 -0.463686 -0.462959 -0.252376 -0.252064 -0.249879 -0.249872 -0.624239 -0.624461 0.242695 0.241803 0.234617 0.234662 0.185208 0.223700 0.195405 0.232046 0.231402 0.197387 0.244349 0.244525 0.236532 0.236954 0.225222 0.225234 0.225395 0.225520 0.238719 0.188953 0.220676 0.220720 0.188929 0.239170 0.00000 5.29399442e-01 -4.61835288e-02 -2.48901822e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3456 -0.1174 -0.6326 1.4915 -128.1019 -130.6063 -129.8407 -0.1386 1.4818 0.0029 1.4144 -1.0900 -0.3244 -0.1386 1.4818 0.0029 10.3268 -2.1603 -5.6910 -39.8021 -9.1796 -30.0782 -19.0544 -1.4728 15.8145 3.4348 -5502.1489 -3277.8844 -1213.7307 106.4899 93.9421 84.0330 -11.9762 92.1349 -18.9322 -1412.1683 -1207.2247 -715.1998 -9.7543 -1.6080 40.7106 0 -922.779462 3.34E-9 1.821E-5 1.0515879,-0.8104028,-0.241185,-0.1030461,1.1017096,0.0021613 C01 [X(C21H24N2)] 0.5293994 -0.0461835 -0.2489018 @ -0.000009823 -0.000031738 0.000046975 -0.000009221 0.000037793 -0.000020838 0.000026357 0.000009934 -0.000003696 0.000013961 -0.000015823 -0.000005593 -0.000025238 -0.000011186 0.000007744 0.000006656 0.000050990 -0.000011611 -0.000000109 -0.000014886 -0.000003020 0.000012478 0.000021046 -0.000004320 0.000002884 -0.000025621 -0.000003744 -0.000008301 -0.000021904 0.000021150 -0.000017442 0.000043426 0.000075340 0.000047128 -0.000004463 -0.000045513 -0.000034851 -0.000042276 -0.000028052 -0.000001550 0.000009736 0.000003149 -0.000000593 -0.000006811 0.000003512 -0.000009891 0.000011200 -0.000003480 -0.000008416 0.000004963 -0.000015331 -0.000010432 0.000002066 -0.000009618 -0.000003179 -0.000003729 0.000007636 0.000002253 0.000006246 -0.000000535 0.000000823 -0.000008192 0.000010647 0.000031103 0.000052099 0.000026048 0.000027554 -0.000051959 0.000018794 0.000001788 0.000003172 -0.000004651 0.000004680 -0.000011186 0.000004189 -0.000016263 -0.000001693 -0.000007328 -0.000004245 -0.000004757 -0.000005800 0.000004838 -0.000006443 0.000001086 0.000025026 -0.000016402 -0.000050359 -0.000008085 0.000002033 0.000016391 -0.000010946 -0.000017009 0.000001655 -0.000003029 0.000023134 -0.000003706 0.000012699 0.000013466 0.000029233 -0.000003129 -0.000010508 -0.000009785 0.000000399 0.000002280 -0.000000653 0.000003522 -0.000002112 -0.000004035 0.000008495 0.000010183 0.000004497 -0.000002005 0.000002438 -0.000009454 0.000001981 -0.000004049 0.000002336 -0.000002445 -0.000000096 -0.000001668 0.000002287 0.000004297 0.000007844 -0.000014559 -0.000010051 -0.000006663 -0.000003824 0.000000739 -0.000007597 -0.000005983 -0.000016577 -0.000011360 -0.000007275 0.000011130 0.000000219 -0.000004995 0.000005509 -0.000007912 -0.000011080 0.000011589 -0.000002124 280.23809999999986 AuxInfo=1/0/N:22,23,18,19,20,21,14,15,16,17,5,12,13,11,7,8,9,10,3,4,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3/rA:47NNCCCCC3C3C3C3CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s1;s3;s4;s6s7;s6s8;s2;s1s11;s1s11;s7;s8;s9;s10;s14;s15;s16s18;s17s19;s2;s2;s3;s4;s5;s5;s6;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000052690 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C21H24N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.23809999999986 0 1 AuxInfo=1/0/N:22,23,18,19,20,21,14,15,16,17,5,12,13,11,7,8,9,10,3,4,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3/rA:47NNCCCCC3C3C3C3CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s1;s3;s4;s6s7;s6s8;s2;s1s11;s1s11;s7;s8;s9;s10;s14;s15;s16s18;s17s19;s2;s2;s3;s4;s5;s5;s6;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7918.inp" -scrdir="/scratch/" chk=000052690-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 000052690 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 14 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 14.0030740 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000214 0.000057 0.075524 0.025259 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.515990e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1894.3002533199 278 648 278 82 82 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 47 47 47 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 0 280.23809999999986 AuxInfo=1/0/N:22,23,18,19,20,21,14,15,16,17,5,12,13,11,7,8,9,10,3,4,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3/rA:47NNCCCCC3C3C3C3CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s1;s3;s4;s6s7;s6s8;s2;s1s11;s1s11;s7;s8;s9;s10;s14;s15;s16s18;s17s19;s2;s2;s3;s4;s5;s5;s6;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.408439 0.000000 3.127212 6.392237 0.000000 3.126719 6.374696 1.523980 0.000000 4.368895 7.678837 1.544416 1.544558 0.000000 1.487363 4.476871 3.051865 3.052608 4.120104 0.000000 3.137484 6.329588 1.504899 2.669100 2.659059 2.590187 0.000000 3.136375 6.292726 2.668453 1.504920 2.658753 2.591344 3.187454 0.000000 2.493093 5.481921 2.569385 3.238489 3.740877 1.533851 1.425103 3.186583 0.000000 2.492150 5.449276 3.235825 2.568884 3.738933 1.533731 3.183235 1.425265 2.545136 0.000000 2.147609 1.470701 4.989306 4.978873 6.258797 3.461892 5.089220 5.068074 4.431818 4.413603 0.000000 1.512855 2.581434 4.066775 4.443705 5.501174 2.562598 3.825615 4.620106 3.121463 3.886738 1.563975 0.000000 1.512784 2.578694 4.416016 4.020053 5.460590 2.563742 4.611516 3.778932 3.892185 3.094560 1.563883 2.149073 0.000000 4.456746 7.454600 2.512462 3.842084 3.308910 3.874921 1.417961 4.435940 2.448513 4.481985 6.273820 4.886259 5.958732 0.000000 4.455230 7.399637 3.842374 2.513398 3.309920 3.875861 4.436482 1.418162 4.485630 2.448848 6.243716 5.961698 4.832652 5.543318 0.000000 3.564276 5.986313 3.850450 4.621467 4.955032 2.538503 2.450310 4.433920 1.416295 3.591562 5.196955 3.771858 4.841902 2.800765 5.620300 0.000000 3.563384 5.936614 4.618382 3.850133 4.952594 2.537439 4.429156 2.450272 3.589789 1.416302 5.171552 4.821236 3.752522 5.614691 2.800746 4.277591 0.000000 5.138412 7.833267 3.825955 5.070420 4.649059 4.378660 2.469381 5.408067 2.845889 5.154415 6.837452 5.330354 6.619827 1.411538 6.500150 2.439247 6.081173 0.000000 5.136613 7.765408 5.069589 3.826612 4.648984 4.378778 5.406705 2.469472 5.156389 2.846145 6.801895 6.610257 5.282928 6.498046 1.411452 6.085393 2.439236 7.260266 0.000000 4.774561 7.169574 4.351955 5.389635 5.337375 3.854269 2.849026 5.408537 2.467968 4.790966 6.365519 4.852270 6.143513 2.439696 6.534876 1.412322 5.506618 1.412999 7.079117 0.000000 4.773190 7.103750 5.387244 4.352109 5.335626 3.853490 5.404623 2.849003 4.790354 2.468027 6.332228 6.123678 4.820278 6.529859 2.439633 5.507915 1.412210 7.075721 1.413043 6.624170 0.000000 4.351702 1.478058 7.076617 7.318418 8.477868 5.433239 6.915286 7.423323 6.147206 6.604786 2.443591 3.115522 3.868177 7.858639 8.626651 6.478887 7.196714 8.121483 9.086010 7.481461 8.434918 0.000000 4.350082 1.478013 7.307461 7.029096 8.443298 5.433984 7.439959 6.856430 6.629522 6.107998 2.441980 3.869248 3.112383 8.659724 7.776573 7.246408 6.430832 9.139226 8.032959 8.496206 7.408465 2.452354 0.000000 3.270703 6.201430 1.097342 2.210552 2.241672 3.630744 2.179958 3.529073 3.201085 4.048724 4.770171 3.920414 4.498565 2.955510 4.705089 4.417354 5.463223 4.254558 5.971119 4.852072 6.289183 6.728004 7.123703 0.000000 3.270055 6.172792 2.210832 1.097425 2.241986 3.631800 3.529657 2.180544 4.050889 3.202121 4.752938 4.522960 3.865337 4.704648 2.957052 5.465470 4.419321 5.971410 4.256745 6.290673 4.854624 7.126457 6.664803 2.416638 0.000000 4.958692 8.351686 2.265043 2.264757 1.095170 4.386922 2.848467 2.847166 3.857914 3.854825 6.985274 6.124503 6.086364 3.255165 3.254520 4.889876 4.885354 4.443184 4.440861 5.145075 5.140694 9.184738 9.152003 3.144543 3.144310 0.000000 5.119532 8.284164 2.280084 2.280231 1.094651 5.083053 3.543334 3.543365 4.721823 4.720494 6.827030 6.173535 6.129426 4.012571 4.014242 5.935849 5.934400 5.399044 5.400054 6.230048 6.229535 9.025912 8.985928 2.533060 2.533435 1.847029 0.000000 2.135604 4.267289 4.141018 4.141306 5.195859 1.121963 3.468088 3.468168 2.142826 2.141874 3.594372 2.767675 2.788596 4.589690 4.589052 2.538669 2.535818 4.793511 4.791654 3.950702 3.947801 5.227522 5.242612 4.695064 4.695507 5.363322 6.184672 0.000000 2.704724 2.159560 5.036020 5.030824 6.248928 4.167725 5.395886 5.386171 5.011710 5.004629 1.118171 2.227060 2.227952 6.546278 6.532332 5.910530 5.901457 7.258904 7.243334 6.978292 6.965270 2.770748 2.766261 4.607746 4.598838 7.102534 6.648812 4.513052 0.000000 2.202490 2.655280 4.754736 5.178734 6.190084 2.709541 4.187983 5.132991 3.187721 4.147239 2.211125 1.113798 2.714281 5.125185 6.448232 3.426437 4.854804 5.282270 6.925129 4.535643 6.235316 3.069924 4.053745 4.752296 5.409591 6.671102 6.963805 2.476334 3.104160 0.000000 2.210715 3.315998 3.889303 4.582940 5.401691 3.194614 3.660052 5.068405 3.285696 4.540594 2.308456 1.102537 3.088015 4.511940 6.460262 3.900222 5.632389 4.984303 7.269571 4.716370 6.914196 3.446859 4.621110 3.509741 4.651655 6.085257 5.963305 3.573156 2.534826 1.817539 0.000000 2.210665 3.312012 4.523728 3.813726 5.327074 3.196426 5.034090 3.600356 4.531553 3.264282 2.308172 3.087942 1.102551 6.427409 4.447654 5.640715 3.901176 7.252894 4.940716 6.915462 4.702314 4.620440 3.440085 4.592026 3.420602 6.016052 5.880808 3.602517 2.535974 3.786908 3.871439 0.000000 2.202833 2.650855 5.152027 4.697633 6.142839 2.711975 5.132578 4.120894 4.164152 3.141590 2.210337 2.714315 1.113423 6.458098 5.041817 4.896662 3.379579 6.953867 5.198524 6.278450 4.468247 4.048603 3.068513 5.389345 4.684915 6.625405 6.912397 2.508427 3.104212 2.851130 3.786935 1.817183 0.000000 5.186101 8.218655 2.684776 4.046352 3.134627 4.753796 2.167633 4.885006 3.436446 5.205446 6.959691 5.649230 6.666365 1.096800 5.877027 3.897519 6.393811 2.177191 6.956214 3.435003 7.183444 8.589730 9.381686 2.958897 4.825856 3.095705 3.578827 5.569831 7.084670 6.018935 5.162376 7.015515 7.270176 0.000000 5.184460 8.163676 4.047870 2.685961 3.137314 4.754997 4.887155 2.167723 5.210124 3.436723 6.929446 6.675930 5.589857 5.878870 1.096829 6.400501 3.897527 6.960152 2.177258 7.189978 3.435059 9.354423 8.499710 4.827219 2.959735 3.097247 3.582074 5.569563 7.069719 7.269075 7.059926 5.083878 5.930854 6.015760 0.000000 3.764583 5.692201 4.735443 5.309297 5.841904 2.710803 3.440653 4.887464 2.170910 3.784826 5.143747 3.839146 4.794447 3.897922 6.011665 1.097172 4.164844 3.432749 6.261118 2.174389 5.452408 6.208279 6.927700 5.292425 6.095124 5.776267 6.853952 2.231824 6.010379 3.216265 4.183015 5.688351 4.614649 4.994657 6.905502 0.000000 3.764485 5.648138 5.305764 4.735078 5.838988 2.709297 4.881603 3.440693 3.781192 2.170976 5.122830 4.764406 3.839671 6.004711 3.897848 4.162294 1.097116 6.254916 3.432536 5.448614 2.174003 6.872045 6.179513 6.092496 5.294542 5.771236 6.851996 2.228295 6.004257 4.558730 5.662700 4.211290 3.199200 6.897805 4.994610 3.771184 0.000000 6.204486 8.819155 4.691305 5.986229 5.366359 5.474512 3.458663 6.393267 3.941785 6.213288 7.843954 6.319928 7.693249 2.179416 7.418305 3.436497 7.111075 1.095925 8.187559 2.181970 8.049826 9.010150 10.154887 5.039958 6.879456 5.085451 6.001854 5.864907 8.224051 6.252368 5.881216 8.322197 8.039610 2.510030 7.802705 4.343251 7.280999 0.000000 6.202414 8.743274 5.985824 4.692095 5.366861 5.474638 6.392425 3.458716 6.215655 3.942042 7.804751 7.682827 6.269343 7.416785 2.179243 7.115894 3.436535 8.188274 1.095925 8.054049 2.182126 10.094625 8.909575 6.879543 5.042074 5.083748 6.003539 5.862939 8.206378 8.008564 8.340401 5.834196 6.163208 7.799228 2.509998 7.287804 4.343053 9.068666 0.000000 5.660921 7.745036 5.447547 6.464111 6.407661 4.718030 3.944705 6.393619 3.456916 5.670187 7.098393 5.589069 6.951333 3.437123 7.472430 2.179719 6.219855 2.182983 7.899533 1.095711 7.332344 7.958375 9.102697 5.924346 7.368834 6.153892 7.297858 4.608813 7.776903 5.098749 5.471049 7.791635 6.976597 4.346764 8.165965 2.504673 6.014501 2.521154 8.851793 0.000000 5.659741 7.672735 6.461408 5.447719 6.405583 4.716972 6.388930 3.944683 5.668680 3.456993 7.063261 6.925030 5.563334 7.466303 3.436980 6.220015 2.179702 7.894749 2.182900 7.331041 1.095711 9.029075 7.883683 7.367185 5.927250 6.148850 7.297153 4.605441 7.763656 6.922885 7.781584 5.470039 5.037575 8.158308 4.346740 6.017336 2.504295 8.845994 2.521188 7.933543 0.000000 4.172708 2.123340 6.695314 7.143891 8.171668 5.116438 6.353912 7.304768 5.586489 6.449394 2.677774 2.739979 4.072215 7.160005 8.593279 5.762211 7.117999 7.300293 9.103731 6.646353 8.437615 1.104211 3.404855 6.353253 7.085815 8.824873 8.756551 4.899285 3.107342 2.507656 2.879832 4.964005 4.280591 7.914273 9.333991 5.517995 6.772560 8.135065 10.154833 7.062599 9.069258 0.000000 4.783221 2.179212 7.257086 7.517980 8.631414 6.033849 7.271246 7.806398 6.692810 7.159468 2.788166 3.585924 4.311672 8.191669 9.007274 7.152180 7.876088 8.571661 9.584645 8.088220 9.068536 1.120200 2.791307 6.755276 7.193560 9.433823 9.055044 6.001621 2.648933 3.818278 3.679951 4.885219 4.708978 8.810769 9.634906 7.016266 7.671453 9.427863 10.575646 8.630235 9.728356 1.799628 0.000000 5.279011 2.120874 8.105305 8.310781 9.502744 6.243390 7.867923 8.304442 6.996869 7.390161 3.394632 4.080183 4.676619 8.792656 9.464527 7.196927 7.830380 8.952642 9.809767 8.201837 9.054269 1.104811 2.686152 7.801896 8.137520 10.172324 10.084831 5.882652 3.788281 3.832488 4.472471 5.423128 4.648585 9.570090 10.240997 6.791299 7.385469 9.826316 10.799511 8.575845 9.548643 1.787653 1.800344 0.000000 5.277607 2.121012 8.306946 8.057863 9.471924 6.243875 8.331359 7.803248 7.422793 6.950920 3.393560 4.679377 4.075578 9.513229 8.698979 7.892761 7.134817 9.882370 8.846171 9.134087 8.109381 2.686642 1.104792 8.144570 7.737636 10.142743 10.049120 5.895819 3.785196 4.655606 5.426668 4.463680 3.828031 10.284679 9.468951 7.452548 6.747589 10.882396 9.704221 9.643972 8.476926 3.679592 3.124184 2.445056 0.000000 4.781435 2.178769 7.501440 7.211637 8.594412 6.034431 7.813667 7.220935 7.175519 6.662859 2.786312 4.310178 3.585518 9.026646 8.122657 7.911936 7.119689 9.620811 8.501484 9.112354 8.035275 2.790692 1.120137 7.182465 6.695322 9.399097 9.011632 6.015760 2.643495 4.710931 4.882067 3.677676 3.820099 9.648477 8.732002 7.713300 7.001999 10.617055 9.347252 9.782301 8.578442 3.809078 2.664746 3.123051 1.800507 0.000000 4.169557 2.123299 7.109819 6.623414 8.109288 5.117732 7.304844 6.276372 6.468186 5.540722 2.674929 4.072735 2.735134 8.607403 7.056089 7.167626 5.715176 9.142989 7.195869 8.493588 6.568256 3.404868 1.104167 7.057763 6.262601 8.765679 8.684847 4.927129 3.099899 4.286924 4.963125 2.868319 2.508308 9.337059 7.797143 6.837514 5.502617 10.199034 8.016952 9.141029 6.988435 4.230161 3.809495 3.679369 1.787595 1.799461 0.000000 C21H24N2 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 0 280.23809999999986 AuxInfo=1/0/N:22,23,18,19,20,21,14,15,16,17,5,12,13,11,7,8,9,10,3,4,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3/rA:47NNCCCCC3C3C3C3CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s1;s3;s4;s6s7;s6s8;s2;s1s11;s1s11;s7;s8;s9;s10;s14;s15;s16s18;s17s19;s2;s2;s3;s4;s5;s5;s6;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3196191 0.2044266 0.1554712 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= 17391 NPrTT= 88126 LenC2= 15512 LenP2D= 48927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.48D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 47 MxSgA2= 47. 1 Closed 1 0 1 -922.463505182814 -922.584138833428 -0.120633650614 -922.774493220032 -0.190354386604 -922.773071953673 0.001421266359 -922.778965827288 -0.005893873615 -922.779618044323 -0.000652217035 -922.779654210696 -0.000036166373 -922.779657044077 -0.000002833381 -922.779482760128 0.000174283949 -922.779488921158 -0.000006161030 -922.779487800629 0.000001120529 -922.779489140435 -0.000001339806 -922.779489157404 -0.000000016969 -922.779489157940 -0.000000000536 -922.779489158285 -0.000000000346 -922.779489158271 0.000000000014 -922.779489158263 0.000000000009 -922.779489158 17 9.179617449903e+02 -5.931710779239e+03 2.196669291771e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254296 IEndB= 254296 NGot= 402653184 MDV= 402493091 LenX= 402493091 LenY= 402415366 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652432 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= 790000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 3.84D+02 9.47D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 7.26D+01 1.59D+00. 141 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 3.01D-01 4.94D-02. 141 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 7.51D-05 6.38D-04. 84 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 2.03D-08 1.08D-05. 4 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 3.08D-12 1.13D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 3.02D-15 3.91D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 655 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.534 0.945 254.125 -19.185 0.521 208.940 348.713 1.632 435.190 -63.212 1.701 430.584 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9308.800S 2017-05-18T09:56:43.000+02:00 -13.98878 -13.98221 -9.92950 -9.92511 -9.91056 -9.91035 -9.90889 -9.90886 -9.90767 -9.90741 -9.90621 -9.90591 -9.90163 -9.90148 -9.89953 -9.89931 -9.89913 -9.89893 -9.89765 -9.89746 -9.89539 -9.89512 -9.89303 -0.86076 -0.82675 -0.79470 -0.76811 -0.76110 -0.71506 -0.67739 -0.66683 -0.66577 -0.65035 -0.63739 -0.60065 -0.59605 -0.56607 -0.56060 -0.54589 -0.53074 -0.51901 -0.50105 -0.49581 -0.48343 -0.45637 -0.43893 -0.43885 -0.43759 -0.42938 -0.41911 -0.40844 -0.39610 -0.39580 -0.38685 -0.38400 -0.37794 -0.37164 -0.36962 -0.34572 -0.34526 -0.34262 -0.34007 -0.33263 -0.32695 -0.32128 -0.31720 -0.31673 -0.31519 -0.31167 -0.29161 -0.29109 -0.28332 -0.27956 -0.27216 -0.26023 -0.24339 -0.22087 -0.21737 -0.21289 -0.19688 -0.16844 -0.15532 -0.04289 -0.03663 -0.02720 -0.02060 0.05345 0.08235 0.08354 0.08711 0.09143 0.09681 0.10067 0.10908 0.11424 0.11499 0.11939 0.12229 0.12293 0.12504 0.12780 0.13239 0.13367 0.13782 0.13897 0.14182 0.14443 0.14727 0.16005 0.16349 0.16952 0.17804 0.18069 0.18516 0.19662 0.20201 0.20449 0.20639 0.21621 0.21647 0.21743 0.22385 0.22474 0.23251 0.23835 0.24179 0.24380 0.25453 0.26236 0.26536 0.26962 0.27184 0.28168 0.28663 0.28832 0.28938 0.29254 0.29732 0.30524 0.30876 0.31424 0.32342 0.33414 0.33905 0.34294 0.34491 0.34915 0.35118 0.35681 0.35920 0.36695 0.37182 0.37948 0.38092 0.38565 0.38620 0.39823 0.39980 0.40259 0.40954 0.40997 0.41237 0.42255 0.42424 0.42442 0.43091 0.43720 0.44367 0.44854 0.45056 0.45692 0.46490 0.47356 0.47585 0.49262 0.49304 0.50817 0.50998 0.51662 0.54024 0.54398 0.55310 0.55988 0.57395 0.57910 0.60102 0.60222 0.61216 0.61384 0.62960 0.63660 0.63718 0.65144 0.65653 0.68851 0.71530 0.71773 0.73194 0.73395 0.74567 0.77032 0.77538 0.80304 0.81563 0.83105 0.84060 0.85620 0.87187 0.88921 0.90320 0.92119 0.92773 0.93217 0.94549 0.95439 0.95916 0.97290 0.99321 0.99484 1.00408 1.01601 1.03061 1.03348 1.05140 1.06848 1.08246 1.09099 1.09608 1.10533 1.10724 1.12245 1.13985 1.14015 1.15587 1.17566 1.17814 1.18466 1.20246 1.21000 1.22644 1.22950 1.25566 1.28133 1.28884 1.30982 1.32366 1.33826 1.35597 1.40755 1.41347 1.43266 1.48317 1.50242 1.57209 1.67320 22.30343 22.41268 22.50846 22.53598 22.57848 22.58314 22.59224 22.59497 22.59575 22.60338 22.61118 22.65070 22.65957 22.68418 22.69769 22.70773 22.72423 22.72621 22.73553 22.80192 22.81965 31.53932 31.57420 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 N 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 -0.085051 -0.107021 -0.284637 -0.284976 -0.559921 -0.503507 0.330783 0.332327 0.361497 0.357065 -0.083361 -0.433748 -0.432832 -0.403148 -0.403928 -0.463758 -0.462804 -0.252375 -0.252066 -0.249898 -0.249828 -0.624195 -0.624498 0.242659 0.241869 0.234619 0.234651 0.185285 0.223655 0.195409 0.232072 0.231437 0.197396 0.244358 0.244524 0.236559 0.236922 0.225232 0.225241 0.225397 0.225502 0.238703 0.188925 0.220663 0.220718 0.188914 0.239173 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 N N C C C C C C C C C C C C C C C C C C C C C -0.085051 -0.107021 -0.041979 -0.043107 -0.090650 -0.318223 0.330783 0.332327 0.361497 0.357065 0.140293 -0.006266 -0.003999 -0.158790 -0.159404 -0.227199 -0.225882 -0.027143 -0.026825 -0.024500 -0.024326 0.024095 0.024306 0.00000 5.38608213e-01 2.97492946e-03 2.32733309e-01 2.26533699e+02 9.44794045e-01 2.54124965e+02 -1.91850869e+01 5.21267069e-01 2.08940480e+02 -8.7583 -3.5132 -0.0008 -0.0006 0.0000 6.3909 25.6864 33.3352 46.5426 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.2961 32.9770 46.5340 53.9723 90.1942 94.2461 107.6172 130.2164 182.4129 190.0937 195.3593 215.9183 233.6815 251.4325 262.7728 276.4527 310.6675 316.6552 333.2837 346.8136 367.8484 393.7596 438.5567 465.2976 467.3188 472.5250 511.3698 518.5947 518.8074 578.6248 628.2914 628.5986 652.9296 661.7354 697.9386 711.4275 750.5210 756.1846 763.1112 768.5342 802.7579 837.2212 853.5164 857.2045 874.2172 880.0462 888.5912 890.4107 918.9898 943.5952 945.1632 949.6553 955.5778 987.5436 987.9814 1005.6168 1014.1313 1035.6794 1038.5437 1042.3641 1054.0645 1058.6731 1064.0808 1071.5149 1088.4865 1090.9261 1093.9455 1100.5667 1110.4136 1120.6652 1128.5410 1149.7929 1158.9927 1169.2484 1171.8721 1174.1657 1191.2804 1201.4267 1205.9000 1211.2038 1245.6169 1251.9995 1255.0709 1259.0057 1260.5703 1275.3900 1282.2989 1331.1795 1337.9937 1350.2494 1360.4092 1377.6470 1382.8489 1387.4972 1416.9090 1437.5878 1437.6891 1442.9298 1457.7390 1460.0992 1461.8264 1471.2017 1472.9874 1476.9003 1484.8918 1487.5665 1494.4425 1584.7804 1586.2331 1608.1796 1612.8502 2823.7891 2848.0230 2855.9296 2875.7876 2924.9527 2937.9058 3021.7729 3023.3764 3055.1829 3059.3738 3078.6140 3082.4475 3083.9366 3089.2008 3100.6205 3112.3622 3113.3771 3120.6365 3121.0128 3136.9952 3137.2780 3158.2202 3158.5767 3196.7836 3.9676 3.9194 4.5334 2.8913 4.2289 3.7729 3.4465 3.3864 2.9236 2.9204 2.5036 1.9918 1.0495 2.0681 3.9599 2.1976 4.9171 4.6059 3.1866 4.3692 2.6734 3.3625 3.3926 2.5461 2.9759 4.0566 3.4219 3.3619 3.7625 3.4140 4.5667 4.2233 3.7697 4.0390 3.6617 3.8655 3.2808 2.5187 1.3345 1.5840 2.9199 1.5365 3.1677 2.2698 3.4096 1.4684 1.3054 1.8254 4.6611 2.5635 5.0263 1.3975 1.5623 1.3263 1.3282 2.9075 1.8059 1.6509 2.6254 2.0837 1.2996 3.7202 2.3316 2.0259 1.8414 1.2941 1.2714 1.1478 1.7489 1.5873 1.5310 2.1847 1.9275 1.4092 1.0627 1.1636 2.8454 2.3993 2.4663 1.6323 1.4417 1.6736 1.3159 1.3344 1.3991 1.6607 1.9353 1.9048 1.4470 1.6068 1.7712 4.6076 3.1830 2.1370 1.1406 2.2430 2.0179 1.1801 1.0585 1.0657 1.5083 1.0496 1.0575 1.1203 1.0592 2.6906 3.2194 6.7551 7.1340 6.3714 6.4799 1.0813 1.0571 1.0643 1.0756 1.0645 1.0661 1.0718 1.0721 1.0964 1.1004 1.1011 1.1008 1.0855 1.0578 1.0878 1.0866 1.0863 1.0881 1.0883 1.0933 1.0934 1.1006 1.1006 1.1164 0.0015 0.0025 0.0058 0.0050 0.0203 0.0197 0.0235 0.0338 0.0573 0.0622 0.0563 0.0547 0.0338 0.0770 0.1611 0.0990 0.2796 0.2721 0.2086 0.3096 0.2131 0.3072 0.3844 0.3248 0.3829 0.5337 0.5272 0.5327 0.5967 0.6735 1.0621 0.9832 0.9469 1.0421 1.0509 1.1527 1.0888 0.8486 0.4579 0.5512 1.1086 0.6346 1.3596 0.9826 1.5353 0.6701 0.6073 0.8527 2.3193 1.3448 2.6455 0.7426 0.8405 0.7621 0.7639 1.7323 1.0943 1.0434 1.6684 1.3339 0.8507 2.4566 1.5554 1.3705 1.2854 0.9074 0.8965 0.8191 1.2705 1.1745 1.1489 1.7017 1.5255 1.1351 0.8599 0.9452 2.3792 2.0404 2.1131 1.4109 1.3179 1.5457 1.2213 1.2462 1.3099 1.5916 1.8749 1.9887 1.5263 1.7260 1.9314 5.1523 3.5862 2.4240 1.3492 2.7312 2.4574 1.4477 1.3253 1.3386 1.8990 1.3385 1.3518 1.4398 1.3760 3.5080 4.2362 9.9959 10.5760 9.7085 9.9314 5.0798 5.0520 5.1147 5.2408 5.3657 5.4216 5.7662 5.7738 6.0296 6.0683 6.1490 6.1625 6.0825 5.9474 6.1617 6.2013 6.2039 6.2433 6.2458 6.3388 6.3404 6.4681 6.4694 6.7220 0.1817 0.1385 0.2576 0.1592 0.5786 0.1773 0.1178 1.5107 1.0645 0.0984 0.1055 0.4431 0.0776 2.6304 1.0444 4.2382 3.1991 1.0922 5.0176 0.0257 0.3319 1.1516 2.5110 2.4889 0.1767 3.1995 1.2405 9.5479 2.2287 2.3548 8.2052 7.9097 2.2360 2.8547 0.7488 12.3556 19.3924 7.7056 27.6458 76.0527 25.4947 17.3895 2.2372 1.8473 21.3709 0.0813 1.5687 2.7231 3.8972 22.7594 3.3396 0.7160 0.0147 0.3352 0.0192 4.8485 0.1223 3.3575 6.2687 23.4045 3.0197 19.8531 0.1400 10.7011 1.5313 4.2727 3.9096 4.0606 0.7349 8.1144 3.6133 37.0424 3.3121 7.3480 0.1974 3.6598 17.9938 14.0598 2.4681 0.1750 0.0571 0.0971 2.1240 6.3417 0.3064 13.1295 2.8219 0.0078 0.0818 57.5275 1.3844 2.0157 0.7148 10.6838 3.9940 2.9732 7.5521 9.7681 14.2416 3.6674 2.1391 3.6959 17.6966 13.1721 11.7508 30.4576 14.6060 1.5380 1.0145 1.8611 1.4710 56.9754 64.1884 101.7545 167.8018 62.9382 63.7207 26.9666 52.5069 36.6167 30.3444 15.6102 63.5108 2.4027 17.3958 17.4321 3.9648 12.1961 3.1670 3.4391 5.0650 51.9901 57.4374 20.1413 18.8090 7 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 0.00 0.10 0.02 -0.01 -0.13 -0.02 0.00 0.01 0.00 -0.04 0.01 0.00 -0.03 -0.03 -0.01 0.00 0.08 0.01 0.04 0.02 0.00 -0.06 0.02 0.01 0.04 0.05 0.00 -0.03 0.05 0.01 0.00 0.01 0.00 -0.06 0.03 0.10 0.06 0.04 -0.07 0.09 -0.02 -0.01 -0.10 -0.01 0.00 0.08 0.05 0.00 -0.05 0.06 0.02 0.13 -0.02 -0.01 -0.12 0.00 0.01 0.13 0.02 -0.01 -0.09 0.03 0.02 -0.08 -0.16 0.09 0.07 -0.16 -0.15 0.01 0.03 0.00 -0.07 0.03 0.01 -0.02 -0.05 -0.02 -0.04 -0.04 -0.02 0.01 0.09 0.02 0.02 0.09 0.00 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