Gaussian 09 GINC-KIMIK2122 CBGUSER 000121431 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 320.21429999999975 0 1 AuxInfo=1/0/N:14,15,13,23,24,25,11,12,8,7,10,19,18,9,17,20,21,22,16,6,5,1,2,3,4/E:(1,2)(4,5)(7,8)(12,13)(16,17)(23,24)/CRV:12.3,13.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:57O1OOONNCCCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s5s8;s5;s5;s9;s11;s12;s1s6;s16;s17;s17;s2s19;s3s18;s4s20s21;s2;s3;s4;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s6;s14;s14;s14;s15;s15;s15;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22019.inp" -scrdir="/scratch/" chk=000121431.chk nprocshared=8 mem=21GB #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 000121431 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R56 R57 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 20 21 23 23 23 24 24 24 25 25 25 16 20 23 21 24 22 25 10 11 12 9 16 40 8 9 26 27 10 28 29 13 30 31 32 14 33 34 15 35 36 37 38 39 41 42 43 44 45 46 17 18 19 21 47 20 48 22 22 49 50 51 52 53 54 55 56 57 1.2282 1.3623 1.4262 1.3624 1.4262 1.3634 1.4257 1.4582 1.464 1.4639 1.4441 1.3864 1.0148 1.5335 1.5354 1.0971 1.0981 1.5283 1.0918 1.0969 1.5253 1.0971 1.0951 1.098 1.5147 1.0949 1.0974 1.5148 1.0972 1.0928 1.0949 1.0955 1.0958 1.0961 1.0955 1.0946 1.0962 1.0955 1.0944 1.4857 1.3796 1.3793 1.3948 1.0817 1.3949 1.0838 1.395 1.3948 1.0953 1.0954 1.0951 1.0955 1.0952 1.0955 1.0935 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A95 A96 A97 A98 A99 A100 A101 A102 20 21 22 10 10 11 9 9 16 8 8 8 9 9 26 7 7 7 10 10 28 6 6 6 7 7 13 5 5 5 8 8 31 5 5 5 14 14 33 5 5 5 15 15 35 9 9 9 37 37 38 11 11 11 41 41 42 12 12 12 44 44 45 1 1 6 16 16 18 17 17 21 17 17 20 2 2 19 3 3 18 4 4 20 2 2 2 49 49 50 3 3 3 52 52 53 4 4 4 55 55 56 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 23 24 25 11 12 12 16 40 40 9 26 27 26 27 27 10 28 29 28 29 29 7 13 30 13 30 30 8 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 37 38 39 38 39 39 41 42 43 42 43 43 44 45 46 45 46 46 6 17 17 18 19 19 21 47 47 20 48 48 19 22 22 18 22 22 20 21 21 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 117.0251 117.0205 116.9832 110.6108 110.6175 110.2906 122.4459 116.7223 120.3355 112.5802 109.5277 108.8424 109.4074 109.4221 106.8977 111.0899 106.1712 109.7373 111.03 110.6087 108.0651 111.2871 109.7402 108.1491 110.8149 108.5565 108.1945 110.334 111.1448 111.3524 106.2828 109.9092 107.6596 111.4891 110.4978 111.8305 105.6826 109.5676 107.5171 111.489 112.1395 111.4822 110.0377 103.4888 107.8076 110.9139 111.017 111.2645 107.8782 108.1797 107.4356 109.5481 111.8635 112.5607 107.1981 106.3829 109.0052 109.6583 111.8359 112.5113 107.2446 106.3984 108.9167 124.8692 119.2374 115.8835 118.8497 118.8906 122.2596 118.8691 119.2799 121.7892 118.8701 118.0228 123.1053 119.3949 120.6025 120.0026 119.4242 120.5728 120.0029 119.9782 120.0261 119.9956 111.6539 111.6536 107.0712 112.4657 106.802 106.7976 111.7481 107.0387 111.6688 106.7475 112.5029 106.7214 108.2497 110.6191 110.6288 108.6116 108.6188 110.0462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 20 20 20 24 24 21 21 21 25 25 22 22 22 11 11 11 12 12 12 10 10 10 12 12 12 10 10 10 11 11 11 16 16 16 40 40 40 9 9 40 40 9 9 9 26 26 26 27 27 27 8 8 8 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 6 6 6 7 7 7 30 30 30 5 5 5 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 1 1 6 6 16 16 19 19 16 16 18 18 17 17 47 47 17 17 48 48 2 2 19 19 3 3 18 18 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 23 23 23 21 21 24 24 24 22 22 25 25 25 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 19 22 49 50 51 18 22 52 53 54 20 21 55 56 57 8 31 32 8 31 32 14 33 34 14 33 34 15 35 36 15 35 36 7 13 30 7 13 30 1 17 1 17 10 28 29 10 28 29 10 28 29 6 13 30 6 13 30 6 13 30 5 31 32 5 31 32 5 31 32 37 38 39 37 38 39 37 38 39 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 18 19 18 19 21 47 21 47 20 48 20 48 3 22 3 22 2 22 2 22 4 21 4 21 4 20 4 20 0.0244 -179.9936 63.5344 -63.3341 -179.8971 0.0526 -179.9986 -62.837 -179.3714 64.1685 -89.9953 89.9814 -179.9944 -61.1047 61.1016 -179.996 -62.3552 57.6735 57.501 175.1418 -64.8295 57.3095 174.5236 -65.7462 -179.9969 -62.7828 56.9474 -177.3117 58.7898 -62.2033 59.9986 -63.8999 175.107 149.3752 -87.6004 30.2222 -38.6907 84.3336 -157.8437 -0.0098 -178.8493 -171.6604 9.5 177.581 56.7638 -59.7918 -60.4595 178.7233 62.1677 56.0853 -64.732 178.7125 -55.5321 -177.9383 63.3773 -177.5597 60.0341 -58.6502 65.6333 -56.773 -175.4573 179.1536 58.555 -57.6712 -62.9367 176.4647 60.2385 57.0313 -63.5673 -179.7935 178.8847 58.9581 -60.643 -57.8128 -177.7394 62.6595 61.0903 -58.8363 -178.4374 166.9986 48.2774 -74.8617 46.9049 -71.8163 165.0445 -68.6634 172.6154 49.4763 167.1024 48.2684 -74.6965 -67.8191 173.3468 50.382 47.1574 -71.6767 165.3585 -151.9137 28.1812 26.9952 -152.9099 -179.9036 2.9042 -0.0019 -177.1941 179.9095 0.3816 0.0078 -179.5201 179.9454 -0.0037 -2.9359 177.115 179.9739 -0.0082 -0.5237 179.4942 -0.0023 -179.979 179.9796 0.0028 0.0778 -179.9454 -179.9736 0.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 342 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 57 57 57 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= 23005 NPrTT= 115102 LenC2= 18658 LenP2D= 55602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 2.25D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00260 0.00322 0.00395 0.00415 0.00469 0.00551 0.00619 0.00722 0.00911 0.00971 0.01291 0.01336 0.01351 0.01436 0.01489 0.01876 0.01953 0.02111 0.02150 0.02176 0.02193 0.02202 0.02229 0.02271 0.02301 0.02377 0.02513 0.02666 0.03451 0.03610 0.03972 0.04184 0.04285 0.04513 0.04593 0.04704 0.04787 0.04844 0.05559 0.05583 0.05609 0.05617 0.05621 0.05674 0.05679 0.05767 0.05775 0.06292 0.08278 0.08498 0.09458 0.09552 0.09623 0.09885 0.10042 0.10178 0.10714 0.10721 0.10818 0.12222 0.12537 0.12898 0.13032 0.13115 0.15353 0.15417 0.15852 0.15953 0.15956 0.15991 0.15997 0.16000 0.16000 0.16001 0.16004 0.16005 0.16013 0.16028 0.16042 0.16047 0.16052 0.16076 0.16109 0.16150 0.16328 0.17140 0.17831 0.18208 0.19861 0.21708 0.21962 0.22097 0.22283 0.22859 0.23466 0.23587 0.24038 0.24540 0.24826 0.24988 0.25040 0.25078 0.25487 0.25742 0.28488 0.29037 0.29371 0.29953 0.30158 0.30676 0.31056 0.31745 0.33176 0.33612 0.33892 0.33934 0.33990 0.34012 0.34026 0.34072 0.34116 0.34139 0.34151 0.34168 0.34180 0.34184 0.34185 0.34190 0.34201 0.34226 0.34228 0.34253 0.34274 0.34277 0.34289 0.34302 0.34371 0.34403 0.34606 0.34638 0.34750 0.35202 0.35385 0.35686 0.36217 0.37345 0.37528 0.38532 0.39395 0.41252 0.41600 0.42892 0.43210 0.44256 0.45310 0.47312 0.47434 0.48178 0.48710 0.51183 0.52262 0.53411 0.56973 0.89920 RFO step: Lambda=-2.69081368D-08. 1 2 0.00144459 0.00000081 0.00000051 0.00000007 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 R56 R57 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 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0.00053 0.00048 0.00056 -0.00011 -0.00016 -0.00011 -0.00013 -0.00017 -0.00013 -0.00010 -0.00015 -0.00010 0.00041 0.00034 0.00049 0.00043 0.00036 0.00051 0.00039 0.00032 0.00047 0.00005 0.00010 0.00009 0.00001 0.00006 0.00005 -0.00001 0.00004 0.00003 0.00075 0.00069 0.00073 0.00060 0.00054 0.00058 0.00071 0.00065 0.00069 0.00064 0.00058 0.00066 0.00064 0.00058 0.00067 0.00055 0.00049 0.00058 -0.00063 -0.00061 -0.00078 -0.00077 0.00009 0.00005 0.00007 0.00003 -0.00003 -0.00011 -0.00001 -0.00010 0.00005 0.00005 0.00009 0.00009 -0.00028 -0.00017 -0.00019 -0.00008 0.00041 0.00039 0.00030 0.00029 -0.00026 -0.00023 -0.00026 -0.00023 2.40928 2.65370 2.77237 2.64757 2.76440 2.63862 2.79485 2.80871 2.81234 2.81252 2.79628 2.62074 1.93081 2.91846 2.92649 2.09430 2.10311 2.91752 2.09309 2.09083 2.92369 2.08955 2.09050 2.12143 2.91198 2.08838 2.11818 2.91183 2.11876 2.08941 2.08924 2.08509 2.09176 2.09053 2.08581 2.08851 2.09065 2.08553 2.08824 2.84816 2.67786 2.66656 2.67450 2.06735 2.66624 2.06585 2.69691 2.69822 2.09082 2.09116 2.07850 2.09409 2.07826 2.09472 2.07950 2.09144 2.08310 2.04653 2.04708 2.05340 1.96870 1.96257 1.96531 2.13996 2.05165 2.07926 1.98288 1.91395 1.92169 1.88690 1.90419 1.84916 1.96297 1.90659 1.92023 1.92497 1.89181 1.85412 1.91778 1.93480 1.84007 1.95907 1.91552 1.89261 1.97222 1.88747 1.94525 1.89165 1.90980 1.85268 1.97146 1.88069 1.94433 1.89069 1.91634 1.85550 1.97337 1.94209 1.88002 1.91654 1.89026 1.85673 1.92945 1.92330 1.94062 1.88929 1.88519 1.89462 1.92825 1.91946 1.95524 1.89920 1.87736 1.88267 1.92862 1.91970 1.95472 1.89847 1.87723 1.88343 2.12616 2.12514 2.03188 2.14859 2.03886 2.09563 2.09193 2.10214 2.08675 2.09826 2.04840 2.13653 2.15991 2.01753 2.10564 2.16796 2.00936 2.10575 2.16032 2.05179 2.06889 1.93849 1.94343 1.83282 1.91228 1.91752 1.91800 1.94485 1.83155 1.94806 1.91333 1.91261 1.91173 1.82680 1.92360 1.93620 1.91720 1.93320 1.92476 0.02827 -3.09748 1.04393 -1.09244 3.11576 -0.04859 3.10908 -1.04274 -3.11213 1.10191 -1.01258 2.20106 -3.08591 -1.02540 1.11150 -2.66925 -0.57527 1.45481 1.36832 -2.82088 -0.79081 1.32102 -2.87442 -0.84550 -2.71798 -0.63023 1.39869 -2.70340 1.41330 -0.61548 1.33240 -0.83408 -2.86286 2.49355 -1.61406 0.43053 -0.81771 1.35787 -2.88073 0.02093 -3.12524 -2.94842 0.18860 3.04897 0.90553 -1.12343 -1.12072 3.01902 0.99007 0.90736 -1.23609 3.01814 -1.15291 2.96877 0.86284 3.00169 0.84019 -1.26574 0.99831 -1.16319 3.01407 3.13292 1.04134 -0.97174 -1.01719 -3.10877 1.16134 1.00592 -1.08566 -3.09874 3.06699 0.97925 -1.12235 -1.06422 3.13123 1.02963 1.05489 -1.03284 -3.13444 3.10702 1.01019 -1.08336 1.02504 -1.07179 3.11785 -0.99438 -3.09121 1.09843 3.11784 1.02152 -1.07280 -0.98495 -3.08126 1.10760 1.03580 -1.06051 3.12835 -2.79173 0.33414 0.35444 -2.80288 3.13228 0.06488 0.00691 -3.06049 3.13421 -0.00721 -0.02260 3.11916 -3.11424 0.01043 -0.04619 3.07848 -3.10392 0.02106 0.03750 -3.12070 0.05360 3.12248 -3.07268 -0.00380 -0.09553 3.11422 3.06151 -0.01191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.005705 0.001445 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.809766e-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 R52 R53 R54 R55 R56 R57 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 20 21 23 23 23 24 24 24 25 25 25 16 20 23 21 24 22 25 10 11 12 9 16 40 8 9 26 27 10 28 29 13 30 31 32 14 33 34 15 35 36 37 38 39 41 42 43 44 45 46 17 18 19 21 47 20 48 22 22 49 50 51 52 53 54 55 56 57 1.2749 1.4043 1.4671 1.401 1.4629 1.3963 1.479 1.4864 1.4883 1.4884 1.4797 1.3868 1.0217 1.5444 1.5486 1.1083 1.1129 1.5439 1.1076 1.1064 1.5472 1.1057 1.1062 1.1226 1.5409 1.1051 1.1209 1.5409 1.1212 1.1057 1.1056 1.1034 1.1069 1.1063 1.1038 1.1052 1.1063 1.1036 1.105 1.5072 1.4171 1.4111 1.4153 1.094 1.4109 1.0932 1.4272 1.4279 1.1064 1.1066 1.0999 1.1081 1.0998 1.1085 1.1004 1.1067 1.1023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A95 A96 A97 A98 A99 A100 A101 A102 20 21 22 10 10 11 9 9 16 8 8 8 9 9 26 7 7 7 10 10 28 6 6 6 7 7 13 5 5 5 8 8 31 5 5 5 14 14 33 5 5 5 15 15 35 9 9 9 37 37 38 11 11 11 41 41 42 12 12 12 44 44 45 1 1 6 16 16 18 17 17 21 17 17 20 2 2 19 3 3 18 4 4 20 2 2 2 49 49 50 3 3 3 52 52 53 4 4 4 55 55 56 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 23 24 25 11 12 12 16 40 40 9 26 27 26 27 27 10 28 29 28 29 29 7 13 30 13 30 30 8 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 37 38 39 38 39 39 41 42 43 42 43 43 44 45 46 45 46 46 6 17 17 18 19 19 21 47 47 20 48 48 19 22 22 18 22 22 20 21 21 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 117.2587 117.2879 117.6607 112.7938 112.435 112.5947 122.6176 117.5475 119.1305 113.6136 109.6592 110.1036 108.1116 109.1004 105.9506 112.4667 109.2407 110.0222 110.2915 108.3924 106.2357 109.8874 110.8538 105.4247 112.24 109.7531 108.4429 112.9955 108.1411 111.4528 108.3871 109.4245 106.1561 112.9543 107.7503 111.4025 108.3274 109.8028 106.3164 113.0674 111.2708 107.7126 109.8128 108.3042 106.3855 110.5509 110.202 111.1896 108.2469 108.0108 108.5503 110.4819 109.973 112.0314 108.8146 107.5628 107.871 110.5002 109.9897 112.0023 108.7729 107.5543 107.9144 121.8229 121.7613 116.4152 123.1065 116.8177 120.0697 119.8589 120.4437 119.5617 120.2233 117.3655 122.4112 123.751 115.5985 120.6441 124.2141 115.1274 120.6521 123.7892 117.5492 118.5369 111.0664 111.351 105.0134 109.5671 109.8653 109.8924 111.4318 104.9392 111.6147 109.625 109.5862 109.535 104.6634 110.2125 110.9358 109.8489 110.769 110.2812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 20 20 20 24 24 21 21 21 25 25 22 22 22 11 11 11 12 12 12 10 10 10 12 12 12 10 10 10 11 11 11 16 16 16 40 40 40 9 9 40 40 9 9 9 26 26 26 27 27 27 8 8 8 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 6 6 6 7 7 7 30 30 30 5 5 5 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 1 1 6 6 16 16 19 19 16 16 18 18 17 17 47 47 17 17 48 48 2 2 19 19 3 3 18 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 20 20 23 23 23 21 21 24 24 24 22 22 25 25 25 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 19 22 49 50 51 18 22 52 53 54 20 21 55 56 57 8 31 32 8 31 32 14 33 34 14 33 34 15 35 36 15 35 36 7 13 30 7 13 30 1 17 1 17 10 28 29 10 28 29 10 28 29 6 13 30 6 13 30 6 13 30 5 31 32 5 31 32 5 31 32 37 38 39 37 38 39 37 38 39 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 18 19 18 19 21 47 21 47 20 48 20 48 3 22 3 22 2 22 2 22 4 21 4 21 4 20 4 1.5949 -177.491 59.83 -62.5764 178.5367 -2.7549 178.1663 -59.7666 -178.3324 63.1145 -57.95 126.1771 -176.7889 -58.7324 63.7025 -152.9565 -32.9805 83.3377 78.4061 -161.618 -45.2998 75.6591 -164.7284 -48.4777 -155.7864 -36.1738 80.0769 -154.9347 80.9318 -35.3075 76.3238 -47.8097 -164.049 142.7633 -92.5904 24.5576 -46.9485 77.6977 -165.1543 1.2059 -179.0651 -168.9349 10.7941 174.6622 51.8547 -64.4007 -64.243 172.9495 56.6942 51.9574 -70.8502 172.8945 -66.0505 170.1073 49.4439 171.9916 48.1494 -72.514 57.2048 -66.6373 172.6993 179.4798 59.6451 -55.7045 -58.3051 -178.1398 66.5106 57.6125 -62.2222 -177.5719 175.7227 56.1015 -64.311 -60.9759 179.403 58.9905 60.4413 -59.1799 -179.5924 177.9761 57.8401 -62.1138 58.6965 -61.4395 178.6066 -57.0144 -177.1504 62.8957 178.6024 58.4957 -61.5052 -56.4702 -176.5768 63.4223 59.3157 -60.791 179.2081 -159.9182 19.1798 20.3526 -160.5494 179.4614 3.7148 0.3916 -175.355 179.5787 -0.4068 -1.2944 178.7201 -178.4358 0.5947 -2.6515 176.379 -177.8251 1.2167 2.1597 -178.7985 3.0475 178.8823 -176.0691 -0.2343 -5.459 178.4449 175.4265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 320.21429999999975 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0.03035 -0.02065 0.00088 -0.00066 -0.00053 0.01913 -0.00971 0.02327 -0.00082 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 3.0832 -1.1032 -1.4479 3.5805 -146.4864 -149.1964 -155.9974 -7.7504 -16.6342 -7.2674 4.0737 1.3637 -5.4374 -7.7504 -16.6342 -7.2674 -81.0525 -25.3420 -6.3058 -29.1359 55.1077 53.1767 -29.2207 -3.5140 -5.5507 17.7445 -12583.4819 -4010.2621 -704.3624 -289.3400 -357.8609 134.9856 -6.0889 27.8021 41.4587 -2565.5248 -2330.0603 -821.5784 -18.0351 -38.4240 6.9487 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.21429999999975 AuxInfo=1/0/N:14,15,13,23,24,25,11,12,8,7,10,19,18,9,17,20,21,22,16,6,5,1,2,3,4/E:(1,2)(4,5)(7,8)(12,13)(16,17)(23,24)/CRV:12.3,13.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:57O1OOONNCCCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s5s8;s5;s5;s9;s11;s12;s1s6;s16;s17;s17;s2s19;s3s18;s4s20s21;s2;s3;s4;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s6;s14;s14;s14;s15;s15;s15;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2885761 0.0881194 0.0752717 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= 299 299 300 300 300 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 23005 NPrTT= 115102 LenC2= 18175 LenP2D= 53707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 3.10D-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= 296 296 297 297 297 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1151.50187213760 -1151.56521233116 -0.063340193560 -1151.85790146040 -0.292689129245 -1150.12922345809 1.728678002310 -1151.83149648856 -1.702273030468 -1152.02770025798 -0.196203769424 -1152.03310394466 -0.005403686673 -1152.03430265074 -0.001198706086 -1152.03467167829 -0.000369027546 -1152.03469249599 -0.000020817701 -1152.03475594264 -0.000063446648 -1152.03475526007 0.000000682568 -1152.03475669504 -0.000001434974 -1152.03475687277 -0.000000177732 -1152.03475698185 -0.000000109071 -1152.03475698523 -0.000000003384 -1152.03475698526 -0.000000000034 -1152.03475698537 -0.000000000105 -1152.03475698539 -0.000000000027 -1152.03475699 19 1.148366267034e+03 -7.268988598741e+03 2.677798361798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1238869868. IVT= 318848 IEndB= 318848 NGot= 2818572288 MDV= 1595330201 LenX= 1595330201 LenY= 1595231164 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21302979e+00 -4.34025542e-01 -5.69647416e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000778304 0.050634591 0.040734684 -0.025611532 -0.024886102 -0.004017534 -0.020333780 -0.029833983 -0.005581596 -0.019854339 -0.008272200 -0.029898908 0.000334612 -0.002454308 0.002957191 -0.006217260 -0.005506581 0.005052232 -0.000625952 -0.004390963 0.005368419 -0.001893468 0.010332934 -0.011349950 0.012021479 0.012539744 -0.001098848 -0.011779235 0.012834516 0.013504720 0.011126576 0.002308010 0.013319542 -0.004017994 -0.005759980 0.020020816 -0.001971057 0.009063276 -0.001889879 0.013688534 0.003556195 -0.004949519 -0.000378125 -0.016200158 0.000707858 0.002122099 -0.035179337 -0.030505301 0.019153197 0.011993384 -0.005068366 0.003508084 -0.004264981 -0.003161002 -0.000042175 0.008610909 0.001856660 0.010953860 0.023266009 0.006315953 0.020548012 0.013146208 0.000182947 -0.006009345 -0.009099152 0.002526562 -0.017491656 0.010399792 0.006516170 0.010364841 -0.016121352 -0.007162989 -0.003562018 -0.010608566 0.012834724 0.002869219 0.006255394 -0.000164315 0.000284022 -0.000513986 -0.009071204 -0.005180293 -0.005566991 0.002357762 0.001307565 -0.001311672 0.006000666 -0.002345321 0.000136264 0.006455812 0.007283441 0.000543682 0.000850391 -0.001049664 -0.002403944 -0.016256579 -0.004358268 -0.005957122 0.003371089 -0.001311062 -0.006308180 -0.014315237 -0.002591256 -0.003939320 -0.015766000 -0.003506782 0.009526572 -0.001481886 0.005129914 0.005109455 -0.000006847 -0.004548145 0.002144810 0.002605012 0.000680597 -0.002419164 -0.006813925 -0.003877024 -0.002929722 -0.003986428 0.006243690 -0.003095695 -0.000772671 -0.002296365 0.002474343 0.004978999 0.000359160 0.005486393 -0.003204520 -0.005760872 -0.004330332 0.000622198 0.002372849 0.003702967 0.003872994 0.005291260 -0.004614332 -0.000014188 0.004765748 -0.002923927 -0.000236574 -0.000000870 0.003568643 0.002550255 0.005719325 0.006577625 -0.002173214 0.006788327 0.004617062 0.004204212 -0.005300041 -0.004209547 -0.000870357 0.004764793 0.007736172 -0.002199767 -0.003745025 -0.005160943 -0.001477796 0.006355235 0.005162127 0.005387648 -0.003529359 -0.001922274 -0.004097272 0.007041924 -0.004961844 0.004071059 -0.002668382 0.003419581 0.008366101 0.050634591 0.010422069 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1152.07244100243 -1152.07244911710 -0.000008114667 -1152.07244905595 0.000000061150 -1152.07244914914 -0.000000093191 -1152.07244915814 -0.000000008999 -1152.07244916051 -0.000000002374 -1152.07244916080 -0.000000000282 -1152.07244916080 -0.000000000003 -1152.07244916 8 1.146366619898e+03 -7.129119982619e+03 2.609460573555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1238869868. IVT= 318848 IEndB= 318848 NGot= 2818572288 MDV= 1595330201 LenX= 1595330201 LenY= 1595231164 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.795736 -18.793003 -18.773729 -18.721790 -14.018872 -13.980966 -9.993356 -9.968274 -9.967250 -9.960047 -9.953728 -9.950800 -9.936832 -9.930388 -9.918895 -9.915766 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13242 0.85927 0.96712 0.84742 1.24083 1.11195 1.06054 0.43138 0.30219 0.29705 1.13220 0.85947 0.93891 0.88235 1.09385 1.11009 1.27012 0.26879 0.24465 0.42231 1.13220 0.85947 0.93914 0.88302 1.06352 1.13753 1.27267 0.19357 0.30889 0.42995 1.13215 0.85960 0.93135 0.88854 1.22180 1.11875 1.14703 0.35572 0.24500 0.35079 1.15941 0.83080 0.83654 0.75106 0.90841 0.92897 1.18546 0.02982 0.06036 0.34393 1.15912 0.83113 0.82156 0.71893 1.00922 1.06907 1.05163 0.18481 0.30408 0.25399 1.17426 0.81414 0.72133 0.63417 0.88426 0.89268 0.90031 0.14480 0.13316 0.15146 1.17423 0.81414 0.72300 0.61256 0.89156 0.88426 0.90960 0.09375 0.11773 0.17957 1.17428 0.81415 0.73187 0.53108 0.82085 0.84404 0.95500 0.00686 -0.00821 0.15557 1.17427 0.81414 0.73169 0.62035 0.91456 0.85964 0.88635 0.11820 0.08107 0.15977 1.17427 0.81420 0.73445 0.58899 0.82348 0.90602 0.93252 0.03053 0.13325 0.18700 1.17426 0.81420 0.73450 0.59082 0.87524 0.86568 0.92268 0.12919 0.05965 0.15747 1.17422 0.81423 0.72720 0.68053 0.93398 0.89202 0.90080 0.24238 0.16855 0.18461 1.17420 0.81431 0.72567 0.68255 0.89496 0.90605 0.93037 0.17975 0.19309 0.24437 1.17420 0.81431 0.72539 0.68056 0.92275 0.89664 0.91166 0.23421 0.17520 0.20971 1.17442 0.81387 0.78863 0.22220 0.86292 0.86189 0.80977 0.12801 0.11460 0.10397 1.17426 0.81368 0.75203 0.46175 0.93074 0.91056 0.81028 -0.21753 -0.19388 0.15948 1.17418 0.81389 0.73880 0.55634 0.93444 0.91747 0.84237 0.20309 0.13630 0.29369 1.17420 0.81390 0.74162 0.57061 0.92043 0.93535 0.82993 0.17835 0.20144 0.24906 1.17433 0.81383 0.77427 0.26313 0.79352 0.95287 0.83850 0.02434 -0.08386 0.16590 1.17433 0.81382 0.77314 0.26428 0.95647 0.80300 0.82595 -0.09911 0.05878 0.17365 1.17421 0.81389 0.75924 0.29636 0.86312 0.86235 0.88948 0.03569 0.03610 0.18977 1.17427 0.81428 0.74884 0.68199 0.97045 0.75633 0.94177 0.22839 0.07763 0.16944 1.17427 0.81428 0.74844 0.68125 0.72312 0.98082 0.96403 0.06115 0.23351 0.18032 1.17430 0.81432 0.74845 0.67097 0.96928 0.87035 0.82060 0.19443 0.14064 0.12755 0.51759 0.27044 0.51854 0.29507 0.52396 0.27731 0.51527 0.25416 0.51627 0.23176 0.52215 0.25178 0.52112 0.30684 0.52282 0.24702 0.52115 0.30262 0.52073 0.30813 0.52400 0.25537 0.51470 0.27109 0.51295 0.23449 0.51457 0.28549 0.50013 0.20038 0.51459 0.26521 0.51163 0.25334 0.51808 0.25796 0.51499 0.27370 0.51120 0.24935 0.51799 0.25943 0.52207 0.23190 0.51366 0.19300 0.51637 0.25543 0.51608 0.25259 0.51637 0.23306 0.51702 0.26505 0.51595 0.22857 0.51694 0.25971 0.51749 0.25019 0.51866 0.25974 0.51838 0.25716 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 54 55 56 57 O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.250178 -0.222744 -0.219962 -0.250724 -0.034760 -0.403542 -0.450558 -0.400393 -0.025491 -0.360055 -0.324702 -0.323687 -0.718520 -0.745321 -0.744628 0.119727 0.398629 -0.610574 -0.614906 0.283169 0.255705 0.079779 -0.563396 -0.561193 -0.530895 0.211973 0.186393 0.198734 0.230570 0.251971 0.226069 0.172034 0.230153 0.176230 0.171137 0.220621 0.214209 0.252566 0.199948 0.299494 0.220203 0.235028 0.223955 0.211309 0.239450 0.222573 0.246039 0.293342 0.228194 0.231333 0.250570 0.217925 0.255481 0.223347 0.232313 0.221600 0.224458 0.00000 -13.98097 -9.99336 -9.96827 -9.96725 -9.96005 -9.95373 -9.95080 -9.93683 -9.93039 -9.91890 -9.91577 -9.91476 -9.91452 -9.91073 -9.90138 -9.89983 -9.88755 -9.88436 -9.87938 -9.87937 -0.97692 -0.97000 -0.94358 -0.93436 -0.83881 -0.82948 -0.77889 -0.72438 -0.69893 -0.69003 -0.68241 -0.67914 -0.64592 -0.64378 -0.63953 -0.61998 -0.60152 -0.57275 -0.55572 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13251 0.85921 0.96989 0.86505 1.23058 1.08303 1.06480 0.44986 0.32527 0.31131 1.13232 0.85938 0.94258 0.90703 1.09341 1.11995 1.21846 0.31401 0.30708 0.39106 1.13234 0.85933 0.94816 0.90103 1.11466 1.10973 1.20162 0.27753 0.31752 0.37348 1.13231 0.85942 0.94285 0.90455 1.13377 1.18418 1.11283 0.29695 0.34303 0.34889 1.15942 0.83087 0.82917 0.77105 0.89962 0.93674 1.16644 0.05031 0.09303 0.36759 1.15917 0.83110 0.82250 0.73191 1.01196 1.07279 1.02166 0.20927 0.33354 0.21589 1.17430 0.81418 0.72223 0.63942 0.87796 0.89111 0.88658 0.13277 0.13998 0.14411 1.17429 0.81417 0.72517 0.60934 0.88914 0.87987 0.89166 0.09855 0.13921 0.14797 1.17437 0.81414 0.73214 0.55473 0.79851 0.83045 0.95575 0.01090 -0.00124 0.13974 1.17436 0.81418 0.73061 0.63780 0.90786 0.85809 0.85580 0.13059 0.09929 0.14495 1.17436 0.81425 0.73402 0.61342 0.78826 0.90940 0.92298 0.04242 0.14603 0.17666 1.17436 0.81424 0.73356 0.61656 0.88979 0.83441 0.89578 0.15329 0.07452 0.13354 1.17426 0.81428 0.72562 0.69462 0.92866 0.88060 0.89653 0.24414 0.16345 0.18539 1.17426 0.81434 0.72746 0.67606 0.89864 0.89079 0.91384 0.18508 0.17170 0.22116 1.17426 0.81434 0.72720 0.67674 0.91666 0.90630 0.88090 0.22586 0.19779 0.15697 1.17451 0.81394 0.78668 0.25793 0.84680 0.83852 0.80807 0.13247 0.11042 0.09297 1.17433 0.81381 0.74777 0.49762 0.89890 0.87932 0.83307 -0.14482 -0.14044 0.06234 1.17425 0.81400 0.73720 0.57144 0.91200 0.88967 0.85216 0.20832 0.12592 0.25391 1.17426 0.81396 0.74076 0.59211 0.89319 0.91298 0.84556 0.14594 0.20311 0.23612 1.17442 0.81389 0.76968 0.31736 0.79207 0.91232 0.83950 0.00931 -0.04216 0.11994 1.17442 0.81388 0.76975 0.33517 0.93382 0.78718 0.81915 -0.03951 0.04505 0.13654 1.17433 0.81394 0.75978 0.35782 0.82999 0.85016 0.88016 0.00076 0.10715 0.17015 1.17435 0.81430 0.74881 0.68938 0.96615 0.76821 0.89869 0.21754 0.09621 0.16048 1.17435 0.81430 0.74808 0.68679 0.76897 0.96223 0.90453 0.09492 0.22023 0.16322 1.17438 0.81431 0.74887 0.68958 0.90189 0.92213 0.80154 0.17177 0.16855 0.12452 0.51279 0.28439 0.51272 0.30711 0.51409 0.28492 0.51153 0.26500 0.51090 0.24268 0.51763 0.28340 0.51231 0.31308 0.51811 0.27891 0.51279 0.30424 0.51250 0.30502 0.51859 0.28074 0.51001 0.27594 0.50913 0.24270 0.51024 0.29258 0.49798 0.20908 0.50957 0.28474 0.50889 0.26122 0.51282 0.27965 0.50969 0.28665 0.50881 0.25908 0.51245 0.28015 0.51663 0.25299 0.50795 0.20497 0.51131 0.25771 0.51149 0.25911 0.51321 0.24564 0.51186 0.27167 0.51265 0.23770 0.51192 0.27216 0.51432 0.25490 0.51275 0.27361 0.50921 0.23517 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 54 55 56 57 O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.291512 -0.285261 -0.235396 -0.258788 -0.104250 -0.409807 -0.422644 -0.369380 -0.009498 -0.353517 -0.321803 -0.320036 -0.707558 -0.673345 -0.677022 0.137697 0.378087 -0.538871 -0.557989 0.293667 0.224548 0.055743 -0.534113 -0.537634 -0.517549 0.202824 0.180171 0.200992 0.223467 0.246417 0.198976 0.174604 0.202985 0.182970 0.182477 0.200673 0.214053 0.248178 0.197178 0.292941 0.205688 0.229884 0.207534 0.203657 0.232115 0.207398 0.230375 0.287080 0.230977 0.229397 0.241147 0.216466 0.249656 0.215920 0.230775 0.213633 0.255620 0.00000 8.08903369e-01 -4.38267350e-01 -6.91696371e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0560 -1.1140 -1.7581 2.9256 -141.3294 -150.2573 -151.0087 -6.4504 -19.6773 -4.3282 6.2024 -2.7255 -3.4769 -6.4504 -19.6773 -4.3282 -105.2624 -10.1874 -2.0032 -25.2227 43.8724 85.6812 -41.1191 -3.4691 -8.3234 3.1281 -13478.9081 -3781.4047 -1186.5725 -332.0351 -515.7672 -64.9145 0.3588 -43.1344 58.4669 -2782.3294 -2577.2126 -830.7284 -34.4939 -69.8547 -72.7047 0 -1152.0724492 7.061E-9 1.072E-5 4.6113441,-2.0263658,-2.5849783,-4.795724,-14.629612,-3.2179005 C01 [X(C19H32N2O4)] 0.8089034 -0.4382674 -0.6916964 @ 0.000002412 0.000020866 0.000018074 -0.000014195 -0.000032721 0.000004991 -0.000016277 -0.000030074 0.000010188 -0.000003328 0.000014531 -0.000002116 -0.000013876 0.000007646 -0.000025977 -0.000018733 -0.000017008 -0.000009578 -0.000007275 0.000003756 -0.000005388 0.000010392 -0.000015969 -0.000003588 0.000008543 0.000017557 -0.000002493 0.000004322 -0.000024419 0.000040799 -0.000006599 0.000003778 -0.000000818 0.000009306 0.000024444 0.000003738 -0.000005877 0.000003607 -0.000001955 -0.000004422 -0.000002419 0.000006938 0.000000234 -0.000001240 0.000007045 -0.000010056 -0.000021327 -0.000040951 0.000003840 0.000020078 0.000019433 0.000004823 -0.000022716 -0.000012517 -0.000015910 0.000000762 0.000002138 0.000018235 0.000005353 -0.000015672 0.000002821 0.000030452 0.000020139 -0.000002157 -0.000018017 -0.000008283 0.000010482 0.000031463 0.000008480 0.000025204 0.000007360 -0.000008891 0.000006362 -0.000002503 0.000007876 -0.000000480 -0.000001660 -0.000009286 -0.000000153 -0.000003766 -0.000004615 -0.000006546 0.000006355 -0.000001494 -0.000000850 0.000003324 -0.000000373 0.000005320 -0.000001428 -0.000002209 -0.000000077 0.000007754 -0.000001148 0.000003970 -0.000005354 -0.000017094 0.000002734 -0.000003493 -0.000001523 0.000000203 0.000003410 0.000002849 -0.000001297 0.000001815 0.000007207 -0.000001723 -0.000002196 -0.000000215 -0.000000911 -0.000000351 -0.000005575 -0.000000181 -0.000004384 -0.000003604 -0.000001031 -0.000002942 -0.000003198 0.000009477 -0.000015225 0.000004853 0.000005429 0.000003155 -0.000003354 0.000002665 0.000005425 -0.000003905 -0.000001068 0.000006821 0.000000584 0.000001279 0.000000764 0.000004377 0.000001038 0.000003512 0.000002464 0.000001658 0.000004172 0.000008937 0.000004464 0.000006652 -0.000000728 0.000001613 0.000004355 -0.000000411 -0.000000792 -0.000004154 -0.000004869 -0.000000654 -0.000002710 -0.000004569 -0.000002841 -0.000002659 -0.000004256 -0.000003696 -0.000004840 0.000005796 -0.000002093 -0.000006173 0.000005461 -0.000003020 -0.000003975 0.000005525 -0.000000080 0.000001574 0.000006131 0.000001946 -0.000002078 0.000003295 -0.000002573 0.000005061 0.000003333 320.21429999999975 AuxInfo=1/0/N:14,15,13,23,24,25,11,12,8,7,10,19,18,9,17,20,21,22,16,6,5,1,2,3,4/E:(1,2)(4,5)(7,8)(12,13)(16,17)(23,24)/CRV:12.3,13.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:57O1OOONNCCCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s5s8;s5;s5;s9;s11;s12;s1s6;s16;s17;s17;s2s19;s3s18;s4s20s21;s2;s3;s4;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s6;s14;s14;s14;s15;s15;s15;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000121431 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C19H32N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.21429999999975 0 1 AuxInfo=1/0/N:14,15,13,23,24,25,11,12,8,7,10,19,18,9,17,20,21,22,16,6,5,1,2,3,4/E:(1,2)(4,5)(7,8)(12,13)(16,17)(23,24)/CRV:12.3,13.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:57O1OOONNCCCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s5s8;s5;s5;s9;s11;s12;s1s6;s16;s17;s17;s2s19;s3s18;s4s20s21;s2;s3;s4;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s6;s14;s14;s14;s15;s15;s15;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24174.inp" -scrdir="/scratch/" chk=000121431-Freq.chk nprocshared=8 mem=21GB #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 000121431 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000253 0.000041 0.063278 0.022902 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.921283e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2221.2203239497 314 728 314 96 96 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 57 57 57 1.00e+00 60 F C19H32N2O4 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 0 0 0 0 320.21429999999975 AuxInfo=1/0/N:14,15,13,23,24,25,11,12,8,7,10,19,18,9,17,20,21,22,16,6,5,1,2,3,4/E:(1,2)(4,5)(7,8)(12,13)(16,17)(23,24)/CRV:12.3,13.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:57O1OOONNCCCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s5s8;s5;s5;s9;s11;s12;s1s6;s16;s17;s17;s2s19;s3s18;s4s20s21;s2;s3;s4;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s6;s14;s14;s14;s15;s15;s15;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2885761 0.0881194 0.0752717 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= 23005 NPrTT= 115102 LenC2= 18175 LenP2D= 53707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 3.10D-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= 296 296 296 297 297 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1151.56913841438 -1151.55938234665 0.009756067728 -1151.85381692910 -0.294434582455 -1150.74900307516 1.104813853950 -1151.97479493274 -1.225791857587 -1152.06604670949 -0.091251776752 -1152.07174417469 -0.005697465200 -1152.07233088288 -0.000586708181 -1152.07251037466 -0.000179491783 -1152.07252265687 -0.000012282208 -1152.07243268088 0.000089975991 -1152.07243126169 0.000001419183 -1152.07243348185 -0.000002220154 -1152.07243346612 0.000000015727 -1152.07243359075 -0.000000124634 -1152.07243359531 -0.000000004553 -1152.07243359556 -0.000000000251 -1152.07243359566 -0.000000000099 -1152.07243360 18 1.146366720330e+03 -7.129120198357e+03 2.609460720481e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1238870396. IVT= 319376 IEndB= 319376 NGot= 2818572288 MDV= 1595329673 LenX= 1595329673 LenY= 1595230636 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 2818571400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1238567705. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 4.44D+02 1.15D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 1.55D+02 2.21D+00. 171 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 5.90D-01 8.69D-02. 171 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 2.23D-04 1.31D-03. 84 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 1.74D-08 1.13D-05. 6 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 1.66D-12 1.07D-07. 2 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 9.92D-16 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.90D-14 Solved reduced A of dimension 776 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.007 -22.308 255.882 -29.221 -18.507 189.645 468.994 -50.011 434.820 -54.694 -78.824 344.763 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5016.700S 2017-08-28T02:56:57.000+02:00 -18.79573 -18.79300 -18.77373 -18.72179 -14.01887 -13.98097 -9.99336 -9.96827 -9.96725 -9.96004 -9.95373 -9.95080 -9.93683 -9.93039 -9.91889 -9.91576 -9.91476 -9.91452 -9.91073 -9.90137 -9.89983 -9.88755 -9.88436 -9.87938 -9.87937 -0.97691 -0.97000 -0.94358 -0.93436 -0.83881 -0.82948 -0.77888 -0.72438 -0.69893 -0.69003 -0.68241 -0.67913 -0.64593 -0.64378 -0.63953 -0.61998 -0.60152 -0.57275 -0.55572 -0.54586 -0.53818 -0.53170 -0.52372 -0.49944 -0.49197 -0.45913 -0.45294 -0.44556 -0.43997 -0.42892 -0.42152 -0.41950 -0.41572 -0.41213 -0.40277 -0.39633 -0.39163 -0.38803 -0.38649 -0.38043 -0.37948 -0.37751 -0.36835 -0.36516 -0.35454 -0.34904 -0.34518 -0.33676 -0.33507 -0.32952 -0.32559 -0.32321 -0.31602 -0.31083 -0.30515 -0.30091 -0.30042 -0.29605 -0.29388 -0.28891 -0.28689 -0.27867 -0.27695 -0.27400 -0.25764 -0.22711 -0.21083 -0.19757 -0.19302 -0.18151 -0.15561 -0.06227 -0.02252 0.01977 0.02133 0.04658 0.05681 0.06605 0.07772 0.08346 0.08790 0.08894 0.09196 0.09830 0.10336 0.10752 0.10979 0.11188 0.11879 0.12103 0.12442 0.13214 0.13595 0.14157 0.14484 0.14881 0.15500 0.15855 0.16178 0.16355 0.16517 0.16798 0.16874 0.17379 0.17614 0.17716 0.17845 0.17926 0.18335 0.18470 0.18759 0.18846 0.19075 0.19291 0.19542 0.20139 0.20926 0.21119 0.21929 0.21968 0.22615 0.22747 0.23028 0.23862 0.24039 0.24452 0.24793 0.25177 0.25669 0.26486 0.26983 0.27032 0.27562 0.27895 0.28304 0.28779 0.29215 0.29549 0.30156 0.30572 0.30903 0.31248 0.31747 0.31878 0.32606 0.32793 0.33272 0.34221 0.34445 0.34882 0.35850 0.36074 0.36981 0.37668 0.38094 0.38761 0.39579 0.39815 0.40074 0.41250 0.41296 0.42168 0.43172 0.44109 0.44301 0.44871 0.45334 0.45628 0.46224 0.46585 0.46713 0.47515 0.48565 0.49058 0.50094 0.50295 0.51038 0.53456 0.54150 0.54578 0.55344 0.57954 0.59667 0.61038 0.61514 0.63026 0.64194 0.65976 0.66310 0.67335 0.71853 0.72418 0.74190 0.74461 0.76122 0.79100 0.79455 0.80654 0.81062 0.81700 0.82653 0.85490 0.85786 0.86559 0.87215 0.88452 0.89221 0.90761 0.91232 0.91442 0.92345 0.92809 0.94230 0.95736 0.96516 0.97523 0.97904 0.99667 1.01253 1.02744 1.03938 1.04015 1.04558 1.05157 1.05400 1.05981 1.07118 1.07304 1.07460 1.08232 1.08765 1.09061 1.09345 1.10687 1.11043 1.11720 1.12280 1.12424 1.13294 1.14260 1.14668 1.15941 1.17427 1.18344 1.18856 1.21666 1.22693 1.23199 1.23691 1.25012 1.26539 1.28997 1.30494 1.35035 1.36250 1.38408 1.43625 1.47415 1.49497 1.55687 1.71716 1.75132 1.76197 1.82986 22.27773 22.48678 22.50872 22.51707 22.52721 22.53071 22.53549 22.56138 22.59103 22.59441 22.62138 22.63527 22.64298 22.64969 22.66096 22.69004 22.69712 22.72030 22.80460 31.51900 31.55646 41.54435 41.56369 41.57234 41.58150 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 54 55 56 57 O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.291502 -0.285269 -0.235378 -0.258796 -0.104261 -0.409769 -0.422567 -0.369482 -0.009497 -0.353350 -0.321835 -0.320075 -0.707615 -0.673287 -0.677001 0.137656 0.377956 -0.538753 -0.557973 0.293669 0.224548 0.055783 -0.534095 -0.537674 -0.517534 0.202812 0.180157 0.201004 0.223487 0.246397 0.198929 0.174592 0.202982 0.182975 0.182468 0.200680 0.214072 0.248195 0.197195 0.292938 0.205682 0.229869 0.207514 0.203655 0.232113 0.207395 0.230361 0.287047 0.230962 0.229389 0.241149 0.216477 0.249659 0.215931 0.230768 0.213627 0.255621 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N N C C C C C C C C C C C C C C C C C C C -0.291502 -0.285269 -0.235378 -0.258796 -0.104261 -0.116831 -0.039598 0.055009 0.236900 0.020170 0.064123 0.063072 -0.048153 -0.030222 -0.033838 0.137656 0.377956 -0.308392 -0.270925 0.293669 0.224548 0.055783 0.167405 0.144393 0.182482 0.00000 -7.95857675e-01 -4.64564504e-01 6.89740689e-01 3.06006507e+02 -2.23078050e+01 2.55882005e+02 -2.92207102e+01 -1.85065849e+01 1.89644563e+02 -5.5125 -2.8715 -0.0008 -0.0005 0.0007 4.3509 8.3690 15.9901 18.9138 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.9281 13.1502 17.2554 35.2309 47.0187 57.1530 60.4830 70.5099 72.3109 78.4543 89.2443 100.4126 108.0312 108.7607 126.9815 157.5677 163.5479 170.4517 181.7832 191.7093 198.4856 200.9279 213.9245 224.2805 225.6452 235.0605 254.9394 280.2563 285.7937 286.0268 301.8178 311.6955 318.4052 351.9750 358.8800 407.3234 414.3419 426.7571 444.0010 467.7096 483.9531 500.5606 508.8161 524.4187 549.6120 581.3445 584.3645 652.5246 693.2490 732.4331 735.7059 740.6726 763.3916 772.8010 793.4282 797.4974 824.8726 834.2324 869.8015 875.6260 887.7839 912.0861 918.9852 947.4567 953.3416 981.4639 994.7117 1004.1111 1029.1990 1056.4303 1074.2801 1081.4966 1086.1077 1086.5713 1088.9637 1105.1753 1108.1754 1110.6291 1111.2055 1113.4170 1137.6836 1147.9352 1150.4408 1156.2509 1156.5569 1167.9455 1196.3022 1205.3050 1212.5084 1222.6875 1248.2331 1256.2856 1278.3809 1280.5391 1289.8295 1294.1006 1304.1961 1316.8541 1341.3274 1355.3167 1360.1615 1364.7109 1377.4099 1380.8166 1385.6577 1386.1322 1386.5471 1407.1492 1419.9977 1441.3957 1444.9949 1452.7223 1457.9535 1458.8464 1461.2420 1461.8993 1466.4304 1467.0762 1468.9166 1469.7903 1471.8090 1472.9228 1475.6827 1478.2802 1479.5699 1481.2000 1484.4870 1486.9510 1490.5794 1499.7930 1567.2585 1589.5653 1601.9865 2825.8177 2839.3599 2853.4124 2943.4115 2950.7884 2969.2161 2975.7448 2978.2320 2982.5005 2983.1934 2985.5686 3010.5410 3020.1159 3025.5457 3031.1290 3034.5994 3036.6262 3055.0988 3060.6107 3072.7561 3073.9520 3075.4211 3084.4828 3092.1048 3092.3976 3093.3393 3124.3228 3127.0735 3127.7907 3149.3670 3171.1969 3539.5179 4.6315 4.4291 3.1461 5.7513 3.6613 3.5326 2.6324 2.7957 3.3654 2.0142 2.5898 2.5349 3.5307 2.4795 2.5262 2.3957 1.6215 2.0870 2.3178 2.0805 1.6095 1.5886 2.9065 1.1764 2.7795 1.8582 1.3209 2.5436 1.7425 2.0250 3.9927 2.7471 5.1639 4.1181 3.3464 4.5970 3.0644 3.4418 2.8077 3.7583 3.2912 3.5935 2.4310 7.0932 1.5585 4.5778 3.8092 4.1801 5.7398 3.6056 1.4033 1.9896 4.2339 4.2843 1.1368 1.2074 1.6801 1.6310 4.9985 2.0564 1.6886 2.5278 2.2853 2.6077 8.8115 2.0478 2.4622 2.4810 3.6930 2.6009 1.9243 2.1673 2.3711 2.0410 5.6883 2.4429 1.2756 1.3270 1.6883 1.3711 1.8941 1.8191 1.4564 1.4553 1.4987 1.9426 2.8418 2.3077 1.8421 1.6502 1.7724 1.3123 1.3213 1.1475 1.2230 1.1921 2.0218 1.7171 1.5808 1.4431 1.3316 1.3530 1.4172 1.2384 4.5801 1.2434 1.2351 3.2551 1.2586 1.2212 1.3477 1.3098 1.0825 1.0701 1.1350 1.0551 1.0500 1.0641 1.1297 1.0693 1.0689 1.0778 1.0530 1.0608 1.1342 1.1386 1.1503 1.0763 1.0741 2.4766 7.7498 5.9137 8.3471 1.0715 1.0723 1.0712 1.0647 1.0337 1.0322 1.0364 1.0329 1.0358 1.0359 1.0617 1.0904 1.0858 1.0869 1.0874 1.0870 1.1037 1.1019 1.1043 1.0986 1.0984 1.0978 1.0997 1.1003 1.0999 1.1002 1.0984 1.1007 1.1040 1.0898 1.0906 1.0767 0.0002 0.0005 0.0006 0.0042 0.0048 0.0068 0.0057 0.0082 0.0104 0.0073 0.0122 0.0151 0.0243 0.0173 0.0240 0.0350 0.0256 0.0357 0.0451 0.0451 0.0374 0.0378 0.0784 0.0349 0.0834 0.0605 0.0506 0.1177 0.0839 0.0976 0.2143 0.1572 0.3085 0.3006 0.2539 0.4494 0.3100 0.3693 0.3261 0.4844 0.4542 0.5305 0.3708 1.1493 0.2774 0.9115 0.7664 1.0487 1.6253 1.1396 0.4475 0.6431 1.4537 1.5075 0.4217 0.4524 0.6735 0.6688 2.2281 0.9290 0.7841 1.2390 1.1371 1.3792 4.7184 1.1622 1.4354 1.4738 2.3047 1.7102 1.3084 1.4936 1.6479 1.4197 3.9743 1.7580 0.9229 0.9644 1.2282 1.0015 1.4444 1.4123 1.1357 1.1463 1.1811 1.5613 2.3962 1.9753 1.5956 1.4535 1.6271 1.2202 1.2723 1.1086 1.1988 1.1762 2.0262 1.7544 1.6757 1.5618 1.4514 1.4847 1.5842 1.3912 5.1812 1.4076 1.3990 3.7974 1.4952 1.4949 1.6579 1.6287 1.3558 1.3418 1.4279 1.3286 1.3303 1.3494 1.4361 1.3610 1.3642 1.3777 1.3511 1.3659 1.4629 1.4718 1.4935 1.4021 1.4061 3.2822 11.2155 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