Gaussian 09 GINC-KIMIK2024 CBGUSER 000148369 EM64L-G09RevD.01 23-Jul-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 318.2661999999998 0 1 AuxInfo=1/0/N:23,24,25,26,22,20,21,12,13,14,15,16,17,18,19,6,7,4,5,8,9,10,11,3,1,2/E:(1,2,3,4)(6,7)(8,9,10,11)(12,13,14,15)(16,17)(18,19)(20,21)(22,23)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2/rA:53NNN2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s2s5;;;s3s8;s3s9;s4;s4;s5;s5;s8s12;s8s13;s9s14;s9s15;s10;s11;s20s21;s1;s1;s2;s2;s6;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2576.inp" -scrdir="/scratch/" chk=000148369.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000148369 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 17 18 19 20 20 21 21 22 23 23 23 24 24 24 25 25 25 26 26 26 6 23 24 7 25 26 10 11 6 12 13 7 14 15 27 28 29 30 10 16 17 11 18 19 20 21 16 31 17 32 18 33 19 34 35 36 37 38 22 39 22 40 41 42 43 44 45 46 47 48 49 50 51 52 53 1.4625 1.4625 1.4626 1.464 1.462 1.4618 1.3506 1.352 1.5056 1.3879 1.3879 1.4913 1.3949 1.395 1.098 1.0986 1.0987 1.0982 1.447 1.3947 1.3949 1.4436 1.3964 1.3967 1.3838 1.3856 1.3948 1.0864 1.3949 1.0863 1.3949 1.0869 1.3948 1.0868 1.0866 1.0874 1.0868 1.0875 1.3905 1.0844 1.3905 1.0846 1.0859 1.0942 1.0966 1.0968 1.0957 1.0961 1.0958 1.0943 1.0966 1.0967 1.0957 1.0961 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 23 7 7 25 10 6 6 12 7 7 14 1 1 1 4 4 27 2 2 2 5 5 29 10 10 16 11 11 18 3 3 8 3 3 9 4 4 16 4 4 17 5 5 18 5 5 19 8 8 12 8 8 13 9 9 14 9 9 15 10 10 22 11 11 22 20 20 21 1 1 1 42 42 43 1 1 1 45 45 46 2 2 2 48 48 49 2 2 2 51 51 52 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 24 24 25 26 26 11 12 13 13 14 15 15 4 27 28 27 28 28 5 29 30 29 30 30 16 17 17 18 19 19 8 20 20 9 21 21 16 31 31 17 32 32 18 33 33 19 34 34 12 35 35 13 36 36 14 37 37 15 38 38 22 39 39 22 40 40 21 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 110.4501 110.4563 110.4556 110.3941 110.4108 110.515 116.2373 119.5146 119.4728 121.0127 120.0244 119.98 119.9957 111.8684 109.9807 110.4421 107.1815 110.3528 106.8389 112.3928 110.2121 109.7337 110.4293 107.2647 106.5995 120.0118 119.9846 120.0036 120.1339 120.1005 119.7655 114.8631 124.2896 120.8469 114.9671 124.0371 120.9958 119.4974 121.658 118.8323 119.484 121.1996 119.3164 120.0078 121.2555 118.7254 119.9939 120.834 119.172 119.9995 122.466 117.5086 120.0028 121.8793 118.1145 120.1161 122.3535 117.5057 120.121 121.7707 118.1049 117.7937 123.5697 118.6173 117.9131 123.4487 118.6207 119.7292 120.1412 120.1296 113.0476 112.1383 110.032 108.4428 105.2265 107.5897 110.5668 112.2642 110.5655 108.337 106.5522 108.3509 112.9625 112.1626 110.049 108.4444 105.2659 107.597 110.57 112.2854 110.5915 108.3103 106.5298 108.3463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 24 24 24 6 6 6 24 24 24 6 6 6 23 23 23 25 25 25 26 26 26 7 7 7 26 26 26 7 7 7 25 25 25 11 11 10 10 12 12 12 13 13 13 6 6 13 13 6 6 12 12 14 14 14 15 15 15 7 7 15 15 7 7 14 14 16 16 17 17 10 10 17 17 10 10 16 16 18 18 19 19 11 11 19 19 11 11 18 18 3 3 8 8 3 3 9 9 4 4 31 31 4 4 32 32 5 5 33 33 5 5 34 34 10 10 39 39 11 11 40 40 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 6 6 6 6 6 6 23 23 23 23 23 23 24 24 24 24 24 24 7 7 7 7 7 7 25 25 25 25 25 25 26 26 26 26 26 26 10 10 11 11 6 6 6 6 6 6 12 12 12 12 13 13 13 13 7 7 7 7 7 7 14 14 14 14 15 15 15 15 10 10 10 10 16 16 16 16 17 17 17 17 11 11 11 11 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 4 27 28 4 27 28 42 43 44 42 43 44 45 46 47 45 46 47 5 29 30 5 29 30 48 49 50 48 49 50 51 52 53 51 52 53 8 20 9 21 1 27 28 1 27 28 16 31 16 31 17 32 17 32 2 29 30 2 29 30 18 33 18 33 19 34 19 34 3 20 3 20 12 35 12 35 13 36 13 36 3 21 3 21 14 37 14 37 15 38 15 38 22 39 22 39 22 40 22 40 8 35 8 35 8 36 8 36 9 37 9 37 9 38 9 38 21 41 21 41 20 41 20 41 -60.004 -178.9916 63.3323 177.5036 58.516 -59.1601 65.8099 -57.1639 -176.8728 -171.6973 65.329 -54.38 -177.1625 61.726 -59.4023 60.3483 -60.7632 178.1085 -60.0035 63.6373 -179.2664 177.498 -58.8612 58.235 65.6983 -57.2315 -176.9771 -171.8642 65.206 -54.5396 -177.2225 61.6834 -59.4719 60.3498 -60.7443 178.1004 -179.8098 -0.0253 179.9596 0.026 -45.0032 75.6271 -168.39 135.0148 -104.3549 11.628 -179.9774 -1.2687 0.0043 178.713 179.9813 -0.1146 -0.0004 179.9037 -44.9899 -168.5095 75.7052 135.0125 11.4929 -104.2924 -179.977 -1.2144 0.0206 178.7832 179.9846 -0.1027 -0.013 179.8997 -150.2107 29.9967 29.8239 -149.9688 -179.966 1.9313 -0.0006 -178.1032 179.97 0.6517 0.0045 -179.3138 -149.9478 29.9879 30.0937 -149.9706 -179.9568 1.8954 0.0018 -178.1459 179.9644 0.6426 0.0057 -179.3161 0.0121 -178.363 179.7844 1.4092 -0.0135 -178.4694 -179.9432 1.6009 -0.0038 178.1914 -178.7491 -0.5539 -0.004 179.3397 -179.9099 -0.5663 -0.015 178.2209 -178.8088 -0.5729 -0.0001 179.3462 -179.9143 -0.568 0.0019 -179.9789 178.4597 -1.5211 -0.0012 179.9796 178.5311 -1.4881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 283 318 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 53 53 53 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= 22155 NPrTT= 112255 LenC2= 16234 LenP2D= 49593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.78D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00529 0.00734 0.00851 0.00863 0.00868 0.00870 0.00878 0.01052 0.01489 0.01617 0.01668 0.01941 0.01946 0.01990 0.02007 0.02139 0.02148 0.02151 0.02154 0.02155 0.02157 0.02164 0.02166 0.02176 0.02181 0.02193 0.02209 0.02214 0.02232 0.02237 0.02249 0.02263 0.02323 0.02327 0.02395 0.02433 0.02439 0.04878 0.04958 0.06532 0.06584 0.07049 0.07060 0.07117 0.07140 0.07503 0.07522 0.07525 0.07543 0.10106 0.10178 0.13197 0.13400 0.14490 0.15711 0.15942 0.15995 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16015 0.16037 0.16081 0.16403 0.17887 0.17947 0.18012 0.18141 0.21962 0.22000 0.22024 0.22067 0.22141 0.22931 0.22960 0.23518 0.23979 0.24191 0.24733 0.24966 0.24991 0.25000 0.25017 0.26310 0.27940 0.31776 0.33305 0.33835 0.33866 0.33901 0.33932 0.33934 0.34041 0.34059 0.34088 0.34119 0.34134 0.34151 0.34159 0.34164 0.34323 0.34332 0.34461 0.35110 0.35135 0.35158 0.35176 0.35195 0.35203 0.35239 0.35260 0.35272 0.35374 0.35458 0.35653 0.36509 0.36668 0.36689 0.36757 0.36936 0.38851 0.40445 0.42129 0.42313 0.42654 0.43240 0.44011 0.44970 0.45481 0.46324 0.46411 0.46486 0.46645 0.46733 0.47465 0.47495 0.47948 0.49293 0.54172 0.56373 RFO step: Lambda=-1.39509952D-07. 1 2 0.00087476 0.00000057 0.00000042 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 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-0.00006 -0.00012 -0.00009 0.00014 -0.00001 0.00022 -0.00013 -0.00011 0.00002 0.00004 -0.00012 0.00012 -0.00002 0.00022 0.00022 0.00022 0.00017 0.00017 0.00020 0.00019 0.00017 0.00017 2.79825 2.79130 2.78790 2.79844 2.79130 2.78792 2.58985 2.58982 2.88234 2.67887 2.67765 2.88225 2.67893 2.67759 2.09640 2.11967 2.11965 2.09639 2.82067 2.68826 2.68444 2.82064 2.68830 2.68438 2.68918 2.68917 2.66192 2.07032 2.66266 2.07394 2.66188 2.07032 2.66272 2.07393 2.07036 2.06711 2.07037 2.06711 2.66326 2.06552 2.66326 2.06553 2.06976 2.08473 2.11659 2.08743 2.08789 2.11705 2.08812 2.08472 2.11660 2.08743 2.08789 2.11707 2.08812 1.96767 1.96433 1.95939 1.96769 1.96418 1.95936 2.09878 2.10616 2.11054 2.06564 2.10592 2.11076 2.06566 1.97664 1.86773 1.95765 1.89918 1.90298 1.85457 1.97645 1.95766 1.86756 1.90309 1.89933 1.85467 2.13339 2.08944 2.06035 2.13329 2.08949 2.06040 2.03431 2.11355 2.13530 2.03432 2.11360 2.13523 2.10864 2.06382 2.11069 2.11137 2.08475 2.08706 2.10863 2.06390 2.11061 2.11136 2.08473 2.08709 2.11114 2.10035 2.07141 2.10921 2.05798 2.11599 2.11111 2.10028 2.07151 2.10918 2.05802 2.11596 2.07500 2.11115 2.09695 2.07496 2.11111 2.09703 2.08998 2.09659 2.09661 1.91655 1.97072 1.91336 1.88603 1.88798 1.88716 1.91161 1.98224 1.91630 1.88000 1.88583 1.88519 1.91653 1.97075 1.91332 1.88605 1.88799 1.88715 1.91162 1.98224 1.91630 1.88000 1.88584 1.88516 -1.19441 2.99604 0.96875 2.85074 0.75800 -1.26930 0.97243 -1.13359 3.04437 -3.07013 1.10703 -0.99819 -3.05487 1.12580 -0.98676 0.98594 -1.11658 3.05404 -1.19339 0.96977 2.99709 2.85189 -1.26814 0.75918 0.97256 -1.13351 3.04448 -3.07021 1.10692 -0.99829 -3.05484 1.12581 -0.98672 0.98608 -1.11646 3.05420 3.13621 -0.01408 3.13615 -0.01419 -0.67488 1.39981 -2.86762 2.51153 -1.69696 0.31880 -3.09585 0.05462 0.00205 -3.13066 3.09053 -0.05556 -0.00726 3.12984 -0.67864 -2.87134 1.39583 2.50764 0.31495 -1.70108 -3.09596 0.05471 0.00208 -3.13043 3.09066 -0.05540 -0.00725 3.12987 -2.90109 0.24931 0.23855 -2.89423 3.13828 0.02264 -0.00139 -3.11703 3.13966 0.00385 -0.00380 -3.13961 -2.89932 0.25114 0.24023 -2.89250 3.13821 0.02271 -0.00138 -3.11687 3.13977 0.00386 -0.00377 -3.13969 0.02792 -3.09941 -3.12288 0.03298 0.02796 -3.09920 -3.12289 0.03313 0.00224 3.11831 3.13472 -0.03241 0.00825 -3.13932 -3.12884 0.00677 0.00220 3.11812 3.13447 -0.03280 0.00822 -3.13924 -3.12890 0.00683 -0.01349 3.12805 3.11396 -0.02768 -0.01347 3.12818 3.11382 -0.02772 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000014 0.004619 0.000875 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.632700e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 17 18 19 20 20 21 21 22 23 23 23 24 24 24 25 25 25 26 26 26 6 23 24 7 25 26 10 11 6 12 13 7 14 15 27 28 29 30 10 16 17 11 18 19 20 21 16 31 17 32 18 33 19 34 35 36 37 38 22 39 22 40 41 42 43 44 45 46 47 48 49 50 51 52 53 1.4806 1.477 1.4752 1.4807 1.477 1.4752 1.3705 1.3705 1.5254 1.4176 1.4169 1.5253 1.4176 1.4169 1.1094 1.1217 1.1217 1.1094 1.4926 1.4225 1.4205 1.4926 1.4226 1.4205 1.423 1.423 1.4087 1.0956 1.4091 1.0975 1.4086 1.0956 1.4091 1.0975 1.0956 1.0939 1.0956 1.0939 1.4094 1.093 1.4094 1.093 1.0953 1.1032 1.1201 1.1047 1.1049 1.1203 1.105 1.1032 1.1201 1.1047 1.1049 1.1203 1.105 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 6 6 23 7 7 25 10 6 6 12 7 7 14 1 1 1 4 4 27 2 2 2 5 5 29 10 10 16 11 11 18 3 3 8 3 3 9 4 4 16 4 4 17 5 5 18 5 5 19 8 8 12 8 8 13 9 9 14 9 9 15 10 10 22 11 11 22 20 20 21 1 1 1 42 42 43 1 1 1 45 45 46 2 2 2 48 48 49 2 2 2 51 51 52 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 24 24 25 26 26 11 12 13 13 14 15 15 4 27 28 27 28 28 5 29 30 29 30 30 16 17 17 18 19 19 8 20 20 9 21 21 16 31 31 17 32 32 18 33 33 19 34 34 12 35 35 13 36 36 14 37 37 15 38 38 22 39 39 22 40 40 21 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 112.757 112.5613 112.2674 112.7588 112.55 112.266 120.2551 120.6777 120.9204 118.3537 120.6604 120.94 118.3517 113.2613 107.023 112.1756 108.7993 109.0241 106.2531 113.2481 112.1761 107.0076 109.0344 108.8136 106.2577 122.233 119.7191 118.0478 122.2285 119.7222 118.0492 116.5525 121.0962 122.349 116.552 121.0992 122.3464 120.8147 118.2586 120.9248 120.9708 119.4538 119.575 120.8163 118.2638 120.9177 120.9719 119.4504 119.5772 120.9607 120.3489 118.6742 120.8507 117.9231 121.2252 120.9589 120.3449 118.6796 120.8503 117.9262 121.2226 118.886 120.978 120.1309 118.8833 120.9754 120.1362 119.7505 120.1242 120.1253 109.816 112.9171 109.6356 108.0615 108.1607 108.1207 109.534 113.5768 109.8054 107.7096 108.0411 108.0087 109.8161 112.919 109.6326 108.0631 108.1616 108.1195 109.5356 113.5771 109.8053 107.7097 108.0416 108.0063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 24 24 24 6 6 6 24 24 24 6 6 6 23 23 23 25 25 25 26 26 26 7 7 7 26 26 26 7 7 7 25 25 25 11 11 10 10 12 12 12 13 13 13 6 6 13 13 6 6 12 12 14 14 14 15 15 15 7 7 15 15 7 7 14 14 16 16 17 17 10 10 17 17 10 10 16 16 18 18 19 19 11 11 19 19 11 11 18 18 3 3 8 8 3 3 9 9 4 4 31 31 4 4 32 32 5 5 33 33 5 5 34 34 10 10 39 39 11 11 40 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 6 6 6 6 6 6 23 23 23 23 23 23 24 24 24 24 24 24 7 7 7 7 7 7 25 25 25 25 25 25 26 26 26 26 26 26 10 10 11 11 6 6 6 6 6 6 12 12 12 12 13 13 13 13 7 7 7 7 7 7 14 14 14 14 15 15 15 15 10 10 10 10 16 16 16 16 17 17 17 17 11 11 11 11 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 4 27 28 4 27 28 42 43 44 42 43 44 45 46 47 45 46 47 5 29 30 5 29 30 48 49 50 48 49 50 51 52 53 51 52 53 8 20 9 21 1 27 28 1 27 28 16 31 16 31 17 32 17 32 2 29 30 2 29 30 18 33 18 33 19 34 19 34 3 20 3 20 12 35 12 35 13 36 13 36 3 21 3 21 14 37 14 37 15 38 15 38 22 39 22 39 22 40 22 40 8 35 8 35 8 36 8 36 9 37 9 37 9 38 9 38 21 41 21 41 20 41 20 -68.4097 171.6927 55.5328 163.3288 43.4312 -72.7287 55.6403 -65.0323 174.3466 -175.9449 63.3825 -57.2386 -174.9947 64.5412 -56.5024 56.4877 -63.9764 174.98 -68.3289 55.6175 171.774 163.4197 -72.6339 43.5226 55.6518 -65.0241 174.3573 -175.9487 63.3754 -57.2432 -174.9869 64.5476 -56.493 56.5038 -63.9618 174.9977 179.7196 -0.8176 179.713 -0.8272 -38.6073 80.2709 -164.2548 143.9607 -97.1611 18.3132 -177.382 3.1275 0.1147 -179.3758 177.0728 -3.1803 -0.4176 179.3293 -38.8993 -164.5457 79.961 143.6584 18.012 -97.4813 -177.392 3.1363 0.1152 -179.3564 177.0815 -3.1688 -0.4185 179.3311 -166.2645 14.28 13.627 -165.8285 179.8123 1.2965 -0.0808 -178.5966 179.8829 0.2273 -0.2212 -179.8768 -166.1448 14.4028 13.7381 -165.7143 179.8024 1.2991 -0.0823 -178.5856 179.8923 0.2312 -0.22 -179.8811 1.6237 -177.5618 -178.9451 1.8694 1.6272 -177.547 -178.9448 1.881 0.1328 178.673 179.6097 -1.8501 0.4779 -179.8779 -179.2687 0.3755 0.1335 178.6612 179.5911 -1.8812 0.4779 -179.8722 -179.2714 0.3785 -0.7853 179.2117 178.4073 -1.5958 -0.7828 179.2202 178.3985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2661999999998 AuxInfo=1/0/N:23,24,25,26,22,20,21,12,13,14,15,16,17,18,19,6,7,4,5,8,9,10,11,3,1,2/E:(1,2,3,4)(6,7)(8,9,10,11)(12,13,14,15)(16,17)(18,19)(20,21)(22,23)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2/rA:53NNN2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s2s5;;;s3s8;s3s9;s4;s4;s5;s5;s8s12;s8s13;s9s14;s9s15;s10;s11;s20s21;s1;s1;s2;s2;s6;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5479582 0.0612798 0.0566512 -9.91420 -9.91157 -9.91138 -9.90310 -9.90294 -9.90289 -9.90269 -9.90057 -9.89962 -9.89858 -9.89816 -9.89708 -9.89694 -9.89456 -9.89417 -9.89180 -9.89109 -9.89030 -9.88987 -9.88922 -9.88848 -0.87922 -0.84741 -0.84696 -0.78832 -0.78001 -0.73736 -0.73403 -0.70226 -0.67561 -0.67423 -0.67322 -0.63592 -0.63534 -0.63355 -0.62325 -0.57926 -0.57876 -0.55102 -0.54542 -0.53801 -0.52621 -0.51141 -0.50934 -0.48266 -0.45365 -0.44293 -0.43950 -0.42603 -0.42298 -0.42246 -0.42168 -0.41877 -0.40443 -0.39419 -0.39285 -0.39043 -0.38683 -0.37230 -0.37078 -0.36753 -0.36175 -0.35740 -0.35045 -0.34521 -0.34197 -0.33973 -0.33846 -0.32950 -0.32613 -0.31927 -0.31606 -0.31441 -0.31405 -0.30610 -0.29744 -0.29618 -0.28861 -0.28234 -0.25965 -0.25807 -0.22327 -0.22257 -0.20926 -0.20407 -0.19502 -0.16163 -0.16145 -0.06444 -0.06244 -0.02875 -0.02817 -0.01363 0.01066 0.07997 0.08485 0.09057 0.09377 0.09670 0.09876 0.11261 0.11307 0.11393 0.11853 0.12002 0.12383 0.12834 0.12912 0.13323 0.14146 0.15303 0.15404 0.16138 0.16384 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -0.0143 -0.0056 -0.0091 0.0179 -130.8625 -136.5580 -156.6317 0.1368 -4.9158 -0.0311 10.4882 4.7927 -15.2810 0.1368 -4.9158 -0.0311 -1.0642 58.8920 0.1221 0.0121 -78.2561 0.2210 0.1766 2.5933 -0.1568 6.5343 -20432.3482 -2189.8272 -561.5111 6.4201 -238.6182 0.5767 -0.3386 103.1047 -0.0730 -3830.8199 -3768.0324 -491.9303 0.6904 54.2082 0.1582 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2661999999998 AuxInfo=1/0/N:23,24,25,26,22,20,21,12,13,14,15,16,17,18,19,6,7,4,5,8,9,10,11,3,1,2/E:(1,2,3,4)(6,7)(8,9,10,11)(12,13,14,15)(16,17)(18,19)(20,21)(22,23)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2/rA:53NNN2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s2s5;;;s3s8;s3s9;s4;s4;s5;s5;s8s12;s8s13;s9s14;s9s15;s10;s11;s20s21;s1;s1;s2;s2;s6;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4861737 0.0586884 0.0536351 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= 288 288 288 288 288 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 22155 NPrTT= 112255 LenC2= 15943 LenP2D= 48499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.85D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 286 286 286 286 286 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1054.99716691185 -1055.14813611467 -0.150969202826 -1055.38851500325 -0.240378888579 -1055.38584373190 0.002671271351 -1055.40237285976 -0.016529127862 -1055.40438155682 -0.002008697057 -1055.40445150824 -0.000069951419 -1055.40446337247 -0.000011864231 -1055.40463970062 -0.000176328156 -1055.40465776693 -0.000018066307 -1055.40465711640 0.000000650536 -1055.40465790361 -0.000000787215 -1055.40465791370 -0.000000010092 -1055.40465791409 -0.000000000387 -1055.40465791415 -0.000000000060 -1055.40465791414 0.000000000010 -1055.40465791 16 1.051855046184e+03 -6.608922856772e+03 2.423688385035e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318212 IEndB= 318212 NGot= 939524096 MDV= 939321435 LenX= 939321435 LenY= 939222398 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. -5.64374213e-03 -2.20060367e-03 -3.59142185e-03 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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003868925 0.005905321 0.004432118 -0.002810307 0.006180859 -0.004779298 -0.001070851 0.001169281 0.000090527 0.022380494 -0.017661084 -0.001775288 -0.008056454 -0.007342448 0.002851374 -0.004251975 0.003252788 0.008431828 -0.002098480 -0.001513526 -0.008878608 -0.000090397 0.003104312 -0.001080872 -0.003453112 0.000744181 0.001117482 0.009667291 -0.017331181 0.001205346 -0.006467508 -0.014758021 -0.001217411 -0.002673687 0.014966332 0.010337074 -0.011232903 -0.002180191 -0.004842952 0.000611469 0.010080658 -0.008647858 0.005922596 -0.002097551 0.002888345 0.014301982 0.003607628 0.006544762 -0.002462399 -0.015823413 -0.007371656 -0.013311174 0.002701754 -0.005698962 0.001992384 -0.014295730 0.006444028 0.000442059 0.024596256 0.000033556 -0.001028802 0.023213024 -0.000203631 -0.000113768 0.016439899 -0.000020366 0.007367190 0.012683931 -0.003337548 0.005436420 0.006078260 0.008663747 -0.007254901 0.012818109 0.003313686 -0.005669443 0.005816083 -0.008702894 0.006169914 -0.003300440 0.006348624 -0.003663194 -0.011287441 -0.008373610 0.003641261 -0.011359001 0.008477629 -0.006164217 -0.003404474 -0.006436053 0.007579547 -0.001786857 0.000206075 0.002586687 -0.005790124 -0.002856696 -0.007357265 -0.001594491 -0.000297178 -0.002481474 -0.005681840 0.002915380 -0.004378035 0.005735185 0.001670993 -0.007214378 0.003855466 0.000277124 0.004214714 0.005583908 -0.001704571 0.007051417 0.003684661 -0.000236399 0.007099947 -0.001542575 -0.000301750 -0.007029900 -0.001475968 0.000330042 -0.000018689 0.006689749 -0.000023504 -0.007038387 0.000386208 0.003015201 -0.002539600 -0.009510044 -0.011268403 0.006518522 0.001029560 0.000075330 0.004067125 0.003786129 -0.002477217 0.001931782 -0.012197250 -0.009063082 -0.001570373 -0.002917513 0.005670447 0.007007669 0.000433068 -0.002869987 0.002515109 -0.009445787 0.011333084 -0.006547285 0.001065947 -0.000096400 -0.004108881 0.003815108 0.002451487 -0.001853913 -0.012181130 0.009111982 0.001637252 -0.002945589 -0.005675077 0.024596256 0.007244532 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1055.43428250979 -1055.43441520041 -0.000132690623 -1055.43441667724 -0.000001476827 -1055.43420654106 0.000210136177 -1055.43421583192 -0.000009290860 -1055.43421114098 0.000004690944 -1055.43421677621 -0.000005635230 -1055.43421696120 -0.000000184993 -1055.43421696192 -0.000000000717 -1055.43421696219 -0.000000000268 -1055.43421696224 -0.000000000053 -1055.43421696 11 1.049918503653e+03 -6.511877312013e+03 2.376319132072e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318212 IEndB= 318212 NGot= 939524096 MDV= 939321435 LenX= 939321435 LenY= 939222398 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.989393 -13.989379 -13.989357 -9.945308 -9.945303 -9.922001 -9.921975 -9.920911 -9.910557 -9.910552 -9.909717 -9.909693 -9.909675 -9.909660 -9.908423 -9.908421 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0.162443 0.162547 0.162996 0.163342 0.165746 0.169997 0.170614 0.175343 0.180722 0.180852 0.188136 0.191954 0.196850 0.200024 0.201618 0.203130 0.206904 0.207982 0.214909 0.216962 0.218332 0.221858 0.231091 0.234100 0.238828 0.246879 0.250140 0.254921 0.257019 0.265222 0.266006 0.270080 0.275498 0.279547 0.288341 0.291418 0.299660 0.302760 0.308038 0.309988 0.313274 0.313702 0.320391 0.325754 0.325965 0.329356 0.340208 0.341575 0.345158 0.348052 0.349925 0.352462 0.362220 0.362424 0.368619 0.370646 0.373463 0.374129 0.378550 0.379129 0.388641 0.390161 0.395343 0.399235 0.408573 0.409599 0.413773 0.414774 0.417088 0.429433 0.434734 0.437628 0.442251 0.444528 0.453414 0.454824 0.459259 0.468513 0.472412 0.478259 0.484445 0.489661 0.503333 0.508742 0.516806 0.526682 0.540047 0.545542 0.546913 0.572107 0.576880 0.584534 0.603860 0.609373 0.618318 0.638327 0.638565 0.650207 0.660728 0.668114 0.668399 0.674859 0.682784 0.691910 0.717617 0.738040 0.740176 0.754589 0.764843 0.776687 0.792118 0.815998 0.821598 0.836517 0.856089 0.857450 0.890436 0.907727 0.910740 0.919087 0.923768 0.928506 0.930910 0.943093 0.951345 0.954282 0.963418 0.981232 0.982955 0.988755 1.004271 1.007920 1.029425 1.031001 1.036390 1.043276 1.055995 1.062926 1.065505 1.080539 1.080879 1.092677 1.122025 1.123679 1.131036 1.135122 1.135715 1.146833 1.149103 1.159189 1.170248 1.196428 1.207184 1.232936 1.244451 1.245846 1.259386 1.291303 1.294527 1.351092 1.364079 1.375006 1.386909 1.437309 1.460522 1.471921 1.479577 1.503112 1.505331 1.510084 22.297302 22.403087 22.463964 22.525875 22.530834 22.538743 22.545809 22.589148 22.590921 22.597872 22.598076 22.605723 22.610854 22.638822 22.667924 22.670806 22.714515 22.730267 22.747451 22.754651 22.762829 22.802187 22.808402 31.520549 31.521001 31.572826 22.044985 22.050168 22.050172 15.954430 15.954477 15.957451 15.957454 15.955172 15.953740 15.953804 15.957754 15.957744 15.953525 15.953906 15.955057 15.955262 15.957692 15.957692 15.954144 15.954163 15.954353 15.954375 15.953906 15.953914 15.953727 15.954169 1.799336 1.742612 1.742811 1.503620 1.512036 1.685860 1.598721 1.588409 1.597784 1.600717 1.610990 1.423562 1.422294 1.538908 1.587233 1.587200 1.544098 1.450464 1.492082 1.516381 1.580225 1.470740 1.420286 1.060252 1.227287 1.289036 1.185820 1.320678 1.212920 1.158113 1.096302 1.212020 1.356060 1.204136 1.282306 1.190767 1.265894 1.341701 1.167910 1.182328 1.181086 1.260421 1.213328 1.119185 1.318562 1.090939 1.165621 1.176884 1.256503 1.370105 1.144276 1.258927 1.156015 1.080598 1.531614 1.505529 1.377387 1.447774 1.239397 1.138603 1.133609 1.135468 1.304879 1.862786 1.295601 1.655658 1.655362 1.405582 1.559065 1.376036 1.363681 1.509916 1.579239 1.528355 1.140937 1.256398 1.253506 1.184405 1.181679 1.363249 1.171686 1.454598 1.346651 1.421697 1.190378 1.230971 1.202045 1.325928 1.737687 1.115596 1.074591 1.206723 1.358542 1.312434 1.124184 1.181468 1.097041 1.105675 1.062311 1.546698 1.256779 1.496576 1.305286 1.139671 1.307859 1.446829 1.147781 1.368009 1.071038 1.374339 1.305262 1.470439 1.271186 1.516145 1.407319 1.294800 1.386737 1.077670 1.547741 1.536527 1.511845 1.419128 1.326025 1.405859 1.247288 1.298674 1.395465 1.511943 1.460724 1.445404 1.660160 1.318443 1.381729 1.296577 1.452334 1.499098 1.628559 1.843681 1.480380 1.918268 1.783067 1.445191 1.746865 1.361101 2.018002 1.604599 1.981259 1.973579 2.092921 2.013344 1.930554 2.083167 1.570485 2.156410 2.022869 1.827501 2.189598 1.840293 1.800416 1.924470 1.955321 2.261027 1.654439 1.894051 2.043586 2.019273 1.710018 2.153798 2.246753 1.703433 1.681154 1.840442 1.996208 2.058098 2.003965 2.307282 1.856690 2.212980 1.921139 1.743579 1.729483 1.632681 1.954993 2.810785 2.557665 2.912993 2.798532 3.214311 2.705503 3.330323 2.340409 2.415342 2.567334 2.312723 2.347976 2.332481 2.225168 2.211164 2.240659 1.996610 2.266163 2.221324 2.247684 2.373098 2.344420 2.679252 2.587951 2.752471 2.586687 2.801965 2.667940 2.775459 2.836145 2.663888 2.877278 2.976324 2.943068 2.904103 2.806096 2.967787 2.875821 2.893938 2.733166 2.689759 2.693401 2.621679 2.655369 2.928014 2.869094 2.974365 2.908999 2.812683 2.859127 2.910918 2.625951 2.628202 2.659394 2.611176 2.602240 2.769695 2.660411 2.686597 2.704241 2.887675 2.633707 2.993149 2.536642 2.534712 2.711886 2.713373 2.741705 2.859599 3.146012 3.261086 2.884539 2.821160 3.007061 3.470660 3.097726 3.452030 3.642711 3.462117 57.410560 57.409755 57.406656 57.410143 57.395952 57.393490 57.403937 57.408205 57.407912 57.397370 57.397623 57.409168 57.408146 57.403562 57.390543 57.388956 57.396251 57.393574 57.395164 57.400087 57.391101 57.380347 57.382134 80.072767 80.072754 80.069920 1.049918503653D+03 PT6056.900S 2017-07-23T03:34:31.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.15939 0.83090 0.83756 0.71749 0.90063 1.07770 1.04267 0.05521 0.25580 0.18438 1.15939 0.83090 0.83752 0.71786 0.90004 1.07603 1.04469 0.05614 0.25304 0.18604 1.15973 0.83020 0.88756 0.76067 0.93563 1.15866 0.84862 -0.10800 0.30562 0.27325 1.17435 0.81389 0.75842 0.37029 0.90734 0.89741 0.80815 -0.11834 -0.14438 0.05913 1.17435 0.81389 0.75860 0.37104 0.90816 0.89583 0.80744 -0.12116 -0.13972 0.05734 1.17426 0.81407 0.73118 0.66384 0.83689 0.88527 0.94900 0.06018 0.15318 0.26139 1.17425 0.81406 0.73143 0.66117 0.83920 0.88750 0.95012 0.05765 0.15327 0.26228 1.17427 0.81374 0.75853 0.40453 0.91314 0.90963 0.82640 -0.10538 -0.10740 0.06169 1.17427 0.81374 0.75857 0.40582 0.91313 0.90874 0.82690 -0.10506 -0.10536 0.05845 1.17431 0.81374 0.77144 0.36529 0.91074 0.94004 0.76681 -0.07143 0.04542 0.23117 1.17431 0.81374 0.77146 0.36559 0.91100 0.93958 0.76688 -0.07266 0.04485 0.23179 1.17432 0.81394 0.74809 0.55510 0.92967 0.90026 0.81313 0.16048 0.07599 0.22548 1.17434 0.81397 0.74947 0.54984 0.91585 0.91244 0.81325 0.09969 0.23488 0.22094 1.17433 0.81394 0.74821 0.55704 0.92837 0.89758 0.81289 0.16068 0.07828 0.22565 1.17434 0.81397 0.74963 0.55111 0.91405 0.91045 0.81273 0.10005 0.23415 0.22094 1.17433 0.81392 0.74953 0.55318 0.91177 0.91260 0.81439 0.05928 0.20986 0.20276 1.17435 0.81392 0.75304 0.54953 0.93236 0.89148 0.80658 0.15242 0.09274 0.21721 1.17433 0.81392 0.74957 0.55307 0.91080 0.91141 0.81569 0.06059 0.20892 0.20180 1.17435 0.81392 0.75305 0.54967 0.93146 0.89004 0.80818 0.15105 0.09365 0.21688 1.17428 0.81400 0.75150 0.50940 0.94809 0.93229 0.78074 0.13555 0.06706 0.23574 1.17428 0.81400 0.75147 0.51014 0.94787 0.93171 0.78050 0.13558 0.06815 0.23635 1.17439 0.81403 0.75657 0.52058 0.93452 0.95486 0.73131 -0.05643 0.15482 0.23196 1.17424 0.81431 0.73377 0.68761 0.95939 0.92881 0.81532 0.23088 0.20115 0.10230 1.17425 0.81429 0.73627 0.67389 0.85081 0.90026 0.94858 0.13422 0.18292 0.21930 1.17423 0.81431 0.73375 0.68785 0.95947 0.92839 0.81598 0.23113 0.20044 0.10292 1.17425 0.81429 0.73628 0.67376 0.85224 0.89923 0.94854 0.13537 0.18178 0.21908 0.51750 0.24885 0.52114 0.28415 0.52101 0.28352 0.51720 0.24887 0.51702 0.21126 0.52132 0.23501 0.51707 0.21325 0.52125 0.23687 0.52203 0.23896 0.51600 0.21547 0.52190 0.23938 0.51592 0.21605 0.51930 0.22682 0.51927 0.22722 0.52107 0.24151 0.51579 0.22643 0.51753 0.29040 0.51707 0.26094 0.51681 0.25219 0.51827 0.29247 0.51716 0.25286 0.51576 0.22644 0.51753 0.29058 0.51709 0.26067 0.51680 0.25200 0.51824 0.29261 0.51717 0.25278 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.061730 -0.061644 -0.051938 0.473740 0.474227 -0.529260 -0.530926 0.350851 0.350791 0.052477 0.053463 -0.396457 -0.484655 -0.396960 -0.481433 -0.401618 -0.383627 -0.400108 -0.382268 -0.348652 -0.350045 -0.216622 -0.647767 -0.634779 -0.648462 -0.634810 0.233650 0.194712 0.195463 0.233934 0.271719 0.243671 0.269680 0.241889 0.239004 0.268537 0.238726 0.268023 0.253875 0.253505 0.237415 0.257777 0.192066 0.221994 0.230994 0.189255 0.229982 0.257808 0.191888 0.222244 0.231199 0.189156 0.230048 0.00000 -9.92200 -9.92198 -9.92091 -9.91056 -9.91055 -9.90972 -9.90969 -9.90967 -9.90966 -9.90842 -9.90842 -9.90457 -9.90453 -9.90175 -9.90174 -9.89831 -9.89830 -9.89498 -9.89495 -9.89487 -9.89485 -0.86372 -0.83602 -0.83598 -0.77659 -0.77000 -0.72793 -0.72321 -0.69473 -0.67046 -0.66827 -0.66722 -0.63369 -0.63354 -0.62935 -0.62041 -0.57621 -0.57353 -0.54673 -0.54175 -0.53439 -0.52375 -0.50698 -0.50466 -0.47538 -0.44839 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0.36222 0.36242 0.36862 0.37065 0.37346 0.37413 0.37855 0.37913 0.38864 0.39016 0.39534 0.39923 0.40857 0.40960 0.41377 0.41477 0.41709 0.42943 0.43473 0.43763 0.44225 0.44453 0.45341 0.45482 0.45926 0.46851 0.47241 0.47826 0.48445 0.48966 0.50333 0.50874 0.51681 0.52668 0.54005 0.54554 0.54691 0.57211 0.57688 0.58453 0.60386 0.60937 0.61832 0.63833 0.63856 0.65021 0.66073 0.66811 0.66840 0.67486 0.68278 0.69191 0.71762 0.73804 0.74018 0.75459 0.76484 0.77669 0.79212 0.81600 0.82160 0.83652 0.85609 0.85745 0.89044 0.90773 0.91074 0.91909 0.92377 0.92851 0.93091 0.94309 0.95134 0.95428 0.96342 0.98123 0.98296 0.98876 1.00427 1.00792 1.02942 1.03100 1.03639 1.04328 1.05599 1.06293 1.06551 1.08054 1.08088 1.09268 1.12203 1.12368 1.13104 1.13512 1.13572 1.14683 1.14910 1.15919 1.17025 1.19643 1.20718 1.23294 1.24445 1.24585 1.25939 1.29130 1.29453 1.35109 1.36408 1.37501 1.38691 1.43731 1.46052 1.47192 1.47958 1.50311 1.50533 1.51008 22.29730 22.40309 22.46396 22.52588 22.53083 22.53874 22.54581 22.58915 22.59092 22.59787 22.59808 22.60572 22.61085 22.63882 22.66792 22.67081 22.71451 22.73027 22.74745 22.75465 22.76283 22.80219 22.80840 31.52055 31.52100 31.57283 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.15939 0.83096 0.83296 0.72118 0.89031 1.16389 0.95649 0.06800 0.37197 0.10051 1.15939 0.83096 0.83301 0.72117 0.89027 1.16366 0.95662 0.06793 0.37180 0.10070 1.15969 0.83032 0.87872 0.76170 0.92425 1.16903 0.84616 -0.10618 0.33677 0.28808 1.17442 0.81395 0.75769 0.40696 0.90389 0.90813 0.76229 -0.15353 -0.21376 0.17767 1.17442 0.81395 0.75768 0.40693 0.90385 0.90790 0.76261 -0.15339 -0.21327 0.17689 1.17432 0.81412 0.72872 0.68235 0.82543 0.88552 0.92911 0.06153 0.17704 0.21853 1.17432 0.81412 0.72872 0.68246 0.82561 0.88549 0.92892 0.06168 0.17717 0.21847 1.17436 0.81382 0.75396 0.46420 0.90100 0.91310 0.78840 -0.16745 -0.16746 0.17900 1.17436 0.81382 0.75396 0.46420 0.90094 0.91294 0.78862 -0.16708 -0.16676 0.17802 1.17441 0.81384 0.76735 0.41581 0.88672 0.91929 0.75902 -0.04394 0.04831 0.22252 1.17441 0.81384 0.76735 0.41583 0.88675 0.91929 0.75902 -0.04410 0.04823 0.22268 1.17437 0.81396 0.74810 0.57791 0.94033 0.91091 0.76476 0.16967 0.06021 0.23502 1.17438 0.81400 0.74803 0.57330 0.91254 0.92899 0.77406 0.06234 0.21980 0.24765 1.17437 0.81396 0.74812 0.57779 0.94018 0.91073 0.76504 0.16955 0.06018 0.23490 1.17438 0.81400 0.74806 0.57318 0.91248 0.92874 0.77432 0.06269 0.21994 0.24758 1.17437 0.81397 0.74872 0.56812 0.91246 0.93180 0.77059 0.03550 0.18072 0.23803 1.17438 0.81395 0.75245 0.56552 0.94745 0.90795 0.75408 0.15655 0.08064 0.22459 1.17437 0.81397 0.74873 0.56809 0.91237 0.93153 0.77094 0.03560 0.18089 0.23780 1.17438 0.81395 0.75245 0.56549 0.94731 0.90768 0.75449 0.15649 0.08080 0.22448 1.17434 0.81404 0.75142 0.53067 0.93944 0.91757 0.76907 0.11027 0.05981 0.24571 1.17434 0.81404 0.75142 0.53071 0.93943 0.91759 0.76906 0.11031 0.05984 0.24575 1.17442 0.81407 0.75553 0.53350 0.92128 0.94715 0.73240 -0.05867 0.14580 0.23692 1.17429 0.81435 0.73311 0.69402 0.95473 0.93178 0.78995 0.22940 0.21517 0.08735 1.17430 0.81433 0.73464 0.68390 0.84115 0.90479 0.92731 0.13077 0.19321 0.20957 1.17429 0.81435 0.73311 0.69399 0.95476 0.93175 0.78996 0.22945 0.21509 0.08731 1.17430 0.81433 0.73464 0.68388 0.84095 0.90477 0.92754 0.13055 0.19323 0.20977 0.51198 0.26337 0.51118 0.29544 0.51119 0.29545 0.51199 0.26343 0.51167 0.22257 0.51626 0.25199 0.51169 0.22274 0.51626 0.25196 0.51876 0.26387 0.51146 0.21647 0.51875 0.26380 0.51147 0.21655 0.51658 0.25299 0.51657 0.25292 0.51576 0.25180 0.51234 0.23885 0.50856 0.30411 0.51356 0.26550 0.51309 0.26402 0.50907 0.30387 0.51357 0.26056 0.51233 0.23886 0.50856 0.30416 0.51356 0.26552 0.51309 0.26400 0.50906 0.30389 0.51357 0.26059 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.095669 -0.095518 -0.088532 0.462266 0.462416 -0.496653 -0.496967 0.347068 0.346996 0.036676 0.036723 -0.395243 -0.455101 -0.394830 -0.455360 -0.374272 -0.377573 -0.374289 -0.377523 -0.312353 -0.312481 -0.202397 -0.624154 -0.613973 -0.624065 -0.613954 0.224649 0.193380 0.193365 0.224577 0.265759 0.231745 0.265564 0.231779 0.217371 0.272064 0.217453 0.271979 0.230432 0.230509 0.232440 0.248810 0.187329 0.220936 0.222883 0.187062 0.225872 0.248807 0.187284 0.220920 0.222911 0.187044 0.225840 0.00000 1.60928123e-03 -1.50094086e-01 7.94546110e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0041 -0.3815 0.0002 0.3815 -123.5549 -135.0278 -159.7948 -0.0038 -1.6347 -0.0387 15.9042 4.4314 -20.3356 -0.0038 -1.6347 -0.0387 0.6273 47.5487 0.8039 0.1926 -88.5469 0.2031 0.0503 -6.6157 0.1647 -0.5119 -20862.3336 -2477.6638 -535.0859 2.2297 -28.9963 1.9892 1.1126 125.6211 1.7274 -4068.1269 -3911.3732 -573.1844 0.1773 64.9110 0.5399 0 -1055.434217 7.329E-9 3.054E-5 11.8243994,3.2946216,-15.119021,-0.0028272,-1.215338,-0.0287476 C01 [X(C23H27N3)] 0.0016093 -0.1500941 0.0000795 @ 0.000032903 0.000098772 0.000010618 -0.000007600 0.000082304 -0.000025003 0.000002098 0.000018271 -0.000001003 0.000036835 -0.000043220 -0.000012413 -0.000017841 0.000004340 0.000001633 -0.000135639 -0.000059914 0.000029793 0.000082596 -0.000068359 -0.000022122 -0.000011921 0.000025395 0.000019066 -0.000014593 0.000026241 -0.000028550 0.000009798 -0.000034401 -0.000062380 0.000002369 -0.000025555 0.000072202 -0.000046807 0.000054140 0.000009888 -0.000025183 0.000032532 0.000000401 0.000032656 0.000041560 0.000008293 0.000020893 0.000015932 -0.000009830 0.000057951 -0.000020411 0.000008313 0.000023145 -0.000048476 -0.000017775 -0.000031724 -0.000019080 -0.000005996 -0.000019587 -0.000057038 0.000018242 -0.000036786 0.000052137 0.000014803 0.000033164 0.000043220 -0.000018761 0.000002283 -0.000027184 0.000000762 0.000004522 0.000003902 -0.000071295 0.000079822 -0.000059690 0.000027584 -0.000009070 0.000001691 0.000076392 -0.000087017 -0.000061427 -0.000031014 0.000025134 0.000003243 -0.000012722 0.000015979 0.000020154 0.000007126 -0.000012970 0.000029144 0.000002338 -0.000011462 -0.000003183 0.000014615 0.000011241 -0.000016652 -0.000004131 0.000011576 -0.000001016 0.000001423 -0.000010250 -0.000020587 0.000001406 -0.000009207 0.000000455 -0.000000894 -0.000014594 -0.000001301 0.000002234 -0.000006141 0.000019227 0.000005629 0.000014919 0.000001357 -0.000000469 0.000005851 0.000021796 -0.000006481 0.000012458 -0.000027410 0.000001537 -0.000013821 -0.000025980 -0.000003746 -0.000000357 -0.000005013 -0.000000386 -0.000002978 -0.000001436 0.000010951 -0.000006844 0.000001738 0.000010816 -0.000007559 -0.000016864 0.000017365 -0.000017633 0.000000095 -0.000004756 -0.000009818 0.000019317 0.000005558 -0.000013334 0.000008673 -0.000006179 0.000003724 -0.000001293 -0.000011484 0.000007552 0.000002873 -0.000012051 0.000008319 -0.000016224 -0.000016715 0.000018483 0.000000496 0.000005777 0.000010920 0.000021907 -0.000006018 0.000013543 0.000010803 0.000007411 318.2661999999998 AuxInfo=1/0/N:23,24,25,26,22,20,21,12,13,14,15,16,17,18,19,6,7,4,5,8,9,10,11,3,1,2/E:(1,2,3,4)(6,7)(8,9,10,11)(12,13,14,15)(16,17)(18,19)(20,21)(22,23)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2/rA:53NNN2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s2s5;;;s3s8;s3s9;s4;s4;s5;s5;s8s12;s8s13;s9s14;s9s15;s10;s11;s20s21;s1;s1;s2;s2;s6;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000148369 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C23H27N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 318.2661999999998 0 1 AuxInfo=1/0/N:23,24,25,26,22,20,21,12,13,14,15,16,17,18,19,6,7,4,5,8,9,10,11,3,1,2/E:(1,2,3,4)(6,7)(8,9,10,11)(12,13,14,15)(16,17)(18,19)(20,21)(22,23)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2/rA:53NNN2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s2s5;;;s3s8;s3s9;s4;s4;s5;s5;s8s12;s8s13;s9s14;s9s15;s10;s11;s20s21;s1;s1;s2;s2;s6;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26147.inp" -scrdir="/scratch/" chk=000148369-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 000148369 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000121 0.000030 0.013016 0.003316 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.793138e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2030.2054420586 314 732 314 93 93 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 53 53 53 1.00e+00 60 F C23H27N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2661999999998 AuxInfo=1/0/N:23,24,25,26,22,20,21,12,13,14,15,16,17,18,19,6,7,4,5,8,9,10,11,3,1,2/E:(1,2,3,4)(6,7)(8,9,10,11)(12,13,14,15)(16,17)(18,19)(20,21)(22,23)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2/rA:53NNN2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s2s5;;;s3s8;s3s9;s4;s4;s5;s5;s8s12;s8s13;s9s14;s9s15;s10;s11;s20s21;s1;s1;s2;s2;s6;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4861737 0.0586884 0.0536351 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= 22155 NPrTT= 112255 LenC2= 15943 LenP2D= 48499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.85D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 286 286 286 286 286 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1055.06487647518 -1055.20195049582 -0.137074020642 -1055.41388147969 -0.211930983870 -1055.40975174941 0.004129730281 -1055.43163710296 -0.021885353548 -1055.43432362314 -0.002686520176 -1055.43441412551 -0.000090502369 -1055.43442831960 -0.000014194097 -1055.43420644936 0.000221870246 -1055.43422112216 -0.000014672799 -1055.43421966216 0.000001459995 -1055.43422139256 -0.000001730398 -1055.43422143698 -0.000000044423 -1055.43422143750 -0.000000000513 -1055.43422143763 -0.000000000133 -1055.43422143765 -0.000000000025 -1055.43422144 16 1.049918470858e+03 -6.511877182094e+03 2.376319047740e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318736 IEndB= 318736 NGot= 939524096 MDV= 939320911 LenX= 939320911 LenY= 939221874 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523248 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= 590000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.06D-14 1.00D-09 XBig12= 8.84D+02 1.67D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 1.72D+02 2.32D+00. 159 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 5.19D-01 7.44D-02. 159 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 2.05D-04 1.02D-03. 92 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 3.51D-08 1.44D-05. 9 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 2.49D-12 1.10D-07. 2 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 2.70D-15 4.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 739 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 303.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 468.937 -0.004 289.127 18.768 0.015 151.701 711.909 -0.018 601.441 54.211 0.040 245.616 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7042.200S 2017-07-23T04:04:04.000+02:00 -13.98939 -13.98938 -13.98936 -9.94531 -9.94530 -9.92200 -9.92198 -9.92091 -9.91056 -9.91055 -9.90972 -9.90969 -9.90968 -9.90966 -9.90842 -9.90842 -9.90457 -9.90453 -9.90175 -9.90174 -9.89831 -9.89830 -9.89498 -9.89496 -9.89487 -9.89485 -0.86372 -0.83602 -0.83598 -0.77659 -0.77000 -0.72793 -0.72321 -0.69473 -0.67046 -0.66827 -0.66722 -0.63369 -0.63354 -0.62935 -0.62041 -0.57621 -0.57353 -0.54673 -0.54175 -0.53439 -0.52375 -0.50698 -0.50466 -0.47538 -0.44839 -0.43794 -0.43716 -0.42307 -0.42182 -0.41913 -0.41584 -0.41292 -0.40236 -0.38930 -0.38919 -0.38519 -0.38163 -0.37042 -0.36591 -0.36394 -0.36204 -0.35595 -0.34869 -0.34543 -0.34190 -0.33729 -0.33707 -0.32948 -0.32810 -0.32300 -0.31968 -0.31822 -0.31505 -0.30279 -0.29659 -0.29438 -0.29104 -0.28574 -0.25851 -0.25771 -0.22099 -0.22048 -0.20838 -0.19944 -0.19336 -0.16087 -0.16084 -0.07201 -0.07106 -0.03200 -0.03101 -0.01753 0.00646 0.06798 0.07801 0.08331 0.08781 0.09644 0.09875 0.10783 0.10816 0.11049 0.11311 0.11515 0.11767 0.11994 0.12408 0.13015 0.13255 0.14156 0.14389 0.15062 0.16244 0.16255 0.16299 0.16334 0.16574 0.17000 0.17061 0.17534 0.18072 0.18085 0.18813 0.19195 0.19685 0.20002 0.20162 0.20313 0.20690 0.20798 0.21491 0.21696 0.21833 0.22186 0.23109 0.23410 0.23883 0.24688 0.25014 0.25492 0.25702 0.26522 0.26600 0.27007 0.27549 0.27954 0.28834 0.29141 0.29966 0.30276 0.30804 0.30998 0.31327 0.31370 0.32039 0.32575 0.32596 0.32936 0.34021 0.34158 0.34516 0.34805 0.34992 0.35246 0.36222 0.36242 0.36862 0.37065 0.37346 0.37413 0.37855 0.37913 0.38864 0.39016 0.39534 0.39924 0.40857 0.40959 0.41377 0.41478 0.41709 0.42943 0.43474 0.43763 0.44225 0.44453 0.45341 0.45482 0.45926 0.46851 0.47241 0.47826 0.48444 0.48966 0.50333 0.50874 0.51680 0.52668 0.54005 0.54554 0.54691 0.57211 0.57689 0.58453 0.60386 0.60937 0.61832 0.63833 0.63856 0.65021 0.66073 0.66811 0.66840 0.67486 0.68278 0.69190 0.71761 0.73804 0.74018 0.75459 0.76484 0.77669 0.79212 0.81599 0.82159 0.83652 0.85609 0.85745 0.89043 0.90772 0.91074 0.91908 0.92377 0.92851 0.93091 0.94309 0.95135 0.95428 0.96342 0.98123 0.98295 0.98875 1.00427 1.00792 1.02942 1.03100 1.03639 1.04327 1.05599 1.06293 1.06550 1.08054 1.08088 1.09268 1.12203 1.12368 1.13104 1.13512 1.13572 1.14683 1.14910 1.15919 1.17025 1.19641 1.20718 1.23293 1.24445 1.24585 1.25938 1.29130 1.29452 1.35109 1.36408 1.37501 1.38691 1.43731 1.46052 1.47192 1.47958 1.50311 1.50533 1.51008 22.29730 22.40309 22.46396 22.52587 22.53083 22.53874 22.54581 22.58915 22.59092 22.59787 22.59808 22.60572 22.61085 22.63882 22.66792 22.67081 22.71451 22.73027 22.74745 22.75465 22.76283 22.80218 22.80840 31.52055 31.52100 31.57283 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.095666 -0.095518 -0.088564 0.462236 0.462380 -0.496649 -0.496959 0.347055 0.346983 0.036693 0.036737 -0.395236 -0.455092 -0.394823 -0.455347 -0.374264 -0.377563 -0.374277 -0.377512 -0.312357 -0.312481 -0.202400 -0.624153 -0.613980 -0.624065 -0.613959 0.224653 0.193381 0.193365 0.224581 0.265762 0.231744 0.265567 0.231777 0.217370 0.272061 0.217450 0.271974 0.230437 0.230512 0.232439 0.248812 0.187328 0.220934 0.222885 0.187063 0.225873 0.248811 0.187283 0.220919 0.222913 0.187045 0.225840 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N N N C C C C C C C C C C C C C C C C C C C C C C C -0.095666 -0.095518 -0.088564 0.462236 0.462380 -0.078615 -0.079013 0.347055 0.346983 0.036693 0.036737 -0.129474 -0.223348 -0.129256 -0.223570 -0.156894 -0.105502 -0.156827 -0.105538 -0.081920 -0.081969 0.030039 0.032921 0.021842 0.032948 0.021839 0.00000 1.64035919e-03 -1.50100554e-01 -1.29049723e-04 4.68936960e+02 -3.77466778e-03 2.89126666e+02 1.87684721e+01 1.46085892e-02 1.51701115e+02 -2.2532 -0.0011 0.0004 0.0012 2.0002 4.1933 16.8595 20.1312 32.4018 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7283 20.1204 32.4016 38.7262 43.5276 53.7084 59.6488 73.3239 88.5242 98.0718 98.6984 167.7620 171.9304 189.7229 209.6044 229.0937 232.2302 235.7673 253.4121 272.8148 290.8240 306.1664 316.9961 333.4359 334.2303 354.0995 370.4759 383.9354 398.6595 407.6829 408.0346 431.5207 464.2437 465.0657 492.5232 497.5385 534.7069 607.5834 616.2306 634.2593 636.4454 646.8825 678.1043 722.4301 730.6960 737.2310 781.9087 804.9130 805.8270 818.0284 829.8768 836.4541 851.7695 853.8140 857.8464 863.6639 897.8335 956.0585 966.4022 966.6464 987.1700 992.2069 992.9549 993.5882 994.0925 1005.1485 1010.7874 1026.5744 1033.1673 1036.1317 1036.8776 1036.9988 1088.1928 1090.5492 1090.8700 1094.4606 1113.5986 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3.1381 4.2351 3.0213 6.5483 5.4278 7.0016 6.5907 3.9155 5.2963 2.3735 2.1717 3.0096 3.7836 2.2216 4.1924 3.6691 4.2122 4.7307 1.5622 1.5055 1.3462 1.5627 1.4723 6.2771 1.5017 1.4920 1.3659 1.4715 1.4066 1.5645 1.5288 4.7395 2.8421 2.8364 2.1760 2.1579 1.5461 1.5529 2.3474 1.2528 1.3335 1.6384 1.3566 1.4384 1.3798 1.3831 1.8019 1.8043 1.0976 1.1530 1.2044 2.2729 2.1384 2.2136 2.2071 2.4356 1.9422 1.9259 1.9502 1.5093 2.7012 2.2434 2.6737 1.9659 1.9179 2.8098 5.9185 3.3804 2.1239 1.1448 1.3219 1.5917 1.1905 1.5163 1.0520 1.0537 1.0688 1.0713 1.0546 1.0787 1.0540 1.0790 1.0550 1.0550 2.7876 2.8211 6.6956 4.7592 6.9566 7.0129 6.3526 6.4121 1.0697 1.0697 1.0575 1.0574 1.0575 1.0575 1.0856 1.0856 1.0720 1.0720 1.0727 1.0727 1.1011 1.1011 1.1007 1.1007 1.0897 1.0897 1.0870 1.0870 1.0875 1.0956 1.0957 1.0917 1.0939 1.0937 1.0984 0.0006 0.0008 0.0027 0.0034 0.0043 0.0055 0.0062 0.0097 0.0154 0.0245 0.0259 0.0697 0.0628 0.0932 0.0589 0.0387 0.0346 0.0393 0.0531 0.1041 0.1958 0.2267 0.1880 0.3219 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