Gaussian 09 GINC-KIMIK2123 CBGUSER 000083422 EM64L-G09RevD.01 15-Jun-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 218.1885999999999 0 1 AuxInfo=1/0/N:17,18,15,13,11,9,8,6,4,2,3,5,7,10,12,14,16,1/rA:55NCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s8;s7;s9;s10;s11;s12;s13;s1s14;s15;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s1;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24194.inp" -scrdir="/scratch/" chk=000083422.chk nprocshared=8 mem=31GB #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 000083422 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 14 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 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 (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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 17 17 17 18 18 18 16 18 52 3 4 19 20 5 21 22 6 23 24 7 25 26 8 27 28 10 29 30 9 31 32 11 35 36 12 33 34 13 37 38 14 39 40 15 41 42 16 43 44 17 45 46 47 48 49 50 51 53 54 55 1.4578 1.4562 1.0197 1.5299 1.5318 1.0971 1.0969 1.5305 1.0966 1.0966 1.5317 1.0975 1.0975 1.5306 1.0968 1.0968 1.5305 1.0969 1.0971 1.5302 1.0967 1.0966 1.5306 1.0964 1.0965 1.5317 1.0969 1.097 1.5322 1.0971 1.0972 1.5324 1.0972 1.0975 1.5325 1.0968 1.097 1.5305 1.0974 1.0974 1.5306 1.0974 1.0974 1.5207 1.0964 1.0964 1.0971 1.0969 1.0946 1.0944 1.0946 1.0948 1.0948 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A103 A104 A105 16 16 18 3 3 3 4 4 19 2 2 2 5 5 21 2 2 2 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 10 10 29 6 6 6 9 9 31 8 8 8 11 11 35 7 7 7 12 12 33 9 9 9 13 13 37 10 10 10 14 14 39 11 11 11 15 15 41 12 12 12 16 16 43 13 13 13 17 17 45 1 1 1 14 14 47 15 15 15 49 49 50 1 1 1 53 53 54 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 52 52 4 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 11 35 36 35 36 36 12 33 34 33 34 34 13 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 16 43 44 43 44 44 17 45 46 45 46 46 14 47 48 47 48 48 49 50 51 50 51 51 53 54 55 54 55 55 110.9009 109.5897 109.4653 113.5516 109.1643 109.4933 108.743 108.9378 106.7236 111.2062 109.454 109.5445 109.6191 109.7434 107.1856 115.9222 108.4143 108.701 108.7667 108.341 106.2795 111.3293 109.6518 109.4681 109.4724 109.6579 107.1682 113.5212 109.0914 108.5948 109.4215 109.2526 106.734 111.1883 109.6595 109.7336 109.4308 109.5499 107.1916 111.119 109.6652 109.552 109.7872 109.4242 107.2092 113.4325 109.4962 109.1819 108.9668 108.7851 106.7605 113.5161 109.2855 109.1581 108.9984 108.9181 106.7428 115.7734 108.81 108.5713 108.717 108.2493 106.316 113.3465 109.0785 109.1061 109.2368 109.0704 106.7941 115.6484 108.3176 108.6919 108.8617 108.6142 106.3136 113.0135 109.0322 108.9972 109.4338 109.3771 106.7953 113.4608 109.2062 109.2665 108.7601 109.0862 106.849 112.0088 109.9978 109.6698 108.9281 108.5808 107.5398 110.8666 110.3408 110.9064 108.178 108.2955 108.1556 111.2702 111.5647 109.4186 109.1214 107.4385 107.8826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 18 18 18 52 52 52 16 16 16 52 52 52 4 4 4 19 19 19 20 20 20 3 3 3 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 8 8 8 35 35 35 36 36 36 7 7 7 33 33 33 34 34 34 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 11 11 11 41 41 41 42 42 42 12 12 12 43 43 43 44 44 44 13 13 13 45 45 45 46 46 46 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 16 16 16 16 16 16 18 18 18 18 18 18 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 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 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 47 48 14 47 48 53 54 55 53 54 55 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 10 29 30 10 29 30 10 29 30 9 31 32 9 31 32 9 31 32 12 33 34 12 33 34 12 33 34 11 35 36 11 35 36 11 35 36 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 15 41 42 15 41 42 15 41 42 16 43 44 16 43 44 16 43 44 17 45 46 17 45 46 17 45 46 1 47 48 1 47 48 1 47 48 49 50 51 49 50 51 49 50 51 -179.1834 59.5228 -58.5548 59.8507 -61.4431 -179.5207 61.027 -61.1018 179.5959 -177.9337 59.9375 -59.3647 179.1505 57.8849 -59.3671 57.6454 -63.6202 179.1278 -58.8538 179.8806 62.6286 -176.4673 60.9286 -54.1978 -54.7273 -177.3314 67.5423 61.2289 -61.3752 -176.5015 -178.6916 -57.3971 59.9045 -57.5226 63.7719 -178.9265 59.9423 -178.7632 -61.4617 -177.6606 60.036 -55.9349 -55.2425 -177.5459 66.4832 59.8795 -62.4238 -178.3948 -178.6913 -57.5361 59.9542 59.9096 -178.9352 -61.4449 -57.398 63.7572 -178.7526 176.4449 -61.9937 55.4146 -61.4348 60.1266 177.5348 55.0865 176.6479 -65.9438 179.5134 -58.5894 57.8122 58.2243 -179.8786 -63.4769 -59.0247 62.8725 179.2741 -178.9946 59.0521 -57.5032 59.5153 -62.438 -178.9933 -57.8891 -179.8425 63.6023 176.5078 -60.7461 54.5648 -61.2444 61.5016 176.8126 54.7945 177.5406 -67.1485 -178.6124 59.45 -56.8681 59.3308 -62.6068 -178.9249 -56.7775 -178.7151 64.9668 -177.6545 59.8847 -55.226 59.5503 -62.9105 -178.0211 -55.5403 -178.0011 66.8883 -179.8053 58.2628 -57.9707 -57.9561 -179.888 63.8786 58.4305 -63.5014 -179.7349 -176.615 -55.119 61.4265 -54.4434 67.0526 -176.402 60.9152 -177.5888 -61.0433 179.3128 -58.7789 58.0543 -58.981 62.9273 179.7605 57.692 179.6003 -63.5665 -60.0855 -179.9129 60.2619 178.1692 58.3418 -61.4833 61.9733 -57.8541 -177.6793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 316 330 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 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 80689 LenC2= 10804 LenP2D= 33019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.02D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 316 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00316 0.00337 0.00341 0.00347 0.00352 0.00353 0.00354 0.00361 0.00362 0.00365 0.00373 0.00394 0.00407 0.00496 0.00561 0.00934 0.02202 0.03437 0.03441 0.03442 0.03442 0.03445 0.03446 0.03450 0.03453 0.03459 0.03462 0.03471 0.03526 0.03540 0.04320 0.04560 0.04593 0.04795 0.04800 0.04802 0.04802 0.04803 0.04803 0.04807 0.04809 0.04812 0.04817 0.04837 0.04867 0.04873 0.05535 0.05564 0.05621 0.06996 0.07592 0.08360 0.08408 0.08436 0.08452 0.08455 0.08456 0.08461 0.08462 0.08464 0.08464 0.08468 0.08473 0.08475 0.08500 0.09230 0.11840 0.12223 0.12268 0.12279 0.12291 0.12293 0.12296 0.12297 0.12298 0.12300 0.12303 0.12304 0.12306 0.12309 0.12389 0.12800 0.15925 0.15980 0.16001 0.16026 0.16059 0.16301 0.20859 0.21892 0.21903 0.21908 0.21908 0.21909 0.21910 0.21910 0.21910 0.21911 0.21933 0.21989 0.22058 0.22298 0.22805 0.25686 0.28875 0.29220 0.29228 0.29259 0.29267 0.29289 0.29349 0.29370 0.29376 0.29392 0.29414 0.29433 0.29473 0.30203 0.30708 0.33656 0.33882 0.33959 0.33966 0.33968 0.33972 0.33975 0.33979 0.33993 0.34000 0.34003 0.34005 0.34008 0.34018 0.34023 0.34025 0.34027 0.34027 0.34032 0.34043 0.34045 0.34049 0.34059 0.34061 0.34072 0.34081 0.34086 0.34088 0.34107 0.34194 0.34278 0.34288 0.34293 0.34300 0.34343 0.35168 0.37184 0.37728 0.44568 RFO step: Lambda=-6.40269643D-08. 1 2 3 0.00186426 0.00000258 0.00000000 0.00000213 0.00000073 0.00000073 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 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 A103 A104 A105 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 2.79270 2.78525 1.94460 2.92028 2.92042 2.09818 2.09817 2.92022 2.09814 2.09821 2.92046 2.09818 2.09810 2.92024 2.09815 2.09821 2.92024 2.09818 2.09818 2.92021 2.09825 2.09808 2.92030 2.09814 2.09825 2.92065 2.09815 2.09819 2.92036 2.09766 2.09823 2.92058 2.09818 2.09827 2.91947 2.09784 2.09815 2.92157 2.09822 2.09822 2.91180 2.10062 2.09253 2.91798 2.09624 2.09630 2.12065 2.09578 2.09103 2.08946 2.09104 2.09051 2.11466 2.08759 2.00206 1.94004 1.95556 1.97978 1.90657 1.90677 1.90658 1.90646 1.85343 1.97801 1.90691 1.90701 1.90707 1.90716 1.85357 1.97810 1.90704 1.90698 1.90701 1.90690 1.85368 1.97969 1.90678 1.90649 1.90662 1.90672 1.85328 1.97959 1.90653 1.90655 1.90688 1.90666 1.85338 1.97755 1.90710 1.90696 1.90735 1.90711 1.85369 1.97832 1.90695 1.90703 1.90697 1.90695 1.85347 1.97930 1.90687 1.90682 1.90670 1.90658 1.85333 1.97887 1.90747 1.90640 1.90651 1.90670 1.85373 1.97863 1.90696 1.90686 1.90677 1.90680 1.85365 1.97342 1.90581 1.90630 1.90776 1.91211 1.85466 1.97880 1.90800 1.90797 1.90581 1.90557 1.85351 1.97449 1.90406 1.92227 1.90649 1.89373 1.85921 1.97189 1.90477 1.90451 1.91226 1.91255 1.85412 1.93997 1.96708 1.88279 1.90595 1.90878 1.85668 1.93632 1.94770 1.93643 1.88160 1.87749 1.88152 1.91030 1.99824 1.91629 1.87235 1.87564 1.88681 -3.12977 1.00719 -1.03727 0.91247 -1.23375 3.00497 1.11473 -0.98778 -3.11354 -2.93533 1.24535 -0.88042 -3.14146 1.01074 -1.01029 1.01041 -1.12058 3.14157 -1.01014 -3.14113 1.12102 3.14098 1.00991 -1.01133 -1.01090 3.14122 1.11999 1.00949 -1.12158 3.14037 -3.14154 -1.01007 1.01027 -1.01065 1.12082 3.14116 1.01056 -3.14115 -1.12082 3.14158 1.01003 -1.01032 -1.01051 3.14112 1.12077 1.01066 -1.12089 -3.14124 3.14118 -1.01084 1.01043 1.00962 3.14079 -1.12113 -1.01075 1.12041 -3.14151 -3.13953 -1.00843 1.01253 -1.00818 1.12293 -3.13930 1.01243 -3.13965 -1.11870 3.13921 -1.01271 1.00849 1.00818 3.13945 -1.12254 -1.01330 1.11796 3.13916 -3.13861 1.01320 -1.00743 1.01349 -1.11788 -3.13852 -1.00744 -3.13881 1.12374 -3.13945 -1.00838 1.01271 -1.00798 1.12309 -3.13901 1.01242 -3.13970 -1.11861 3.13748 1.00953 -1.01182 1.00569 -1.12227 3.13957 -1.01515 3.14008 1.11874 -3.14046 1.01203 -1.01009 1.01155 -1.11914 -3.14126 -1.00940 -3.14009 1.12098 3.14056 1.01476 -1.02005 -1.01576 -3.14156 1.10681 1.00993 -1.11588 3.13250 3.14121 -1.01004 1.00909 -1.01006 1.12187 3.14100 1.00951 3.14144 -1.12262 -3.13702 -0.95604 1.06917 -1.01258 1.16840 -3.08957 1.00762 -3.09458 -1.06937 -1.04087 -3.13951 1.04508 3.11458 1.01595 -1.08265 1.08674 -1.01190 -3.11050 0.00000 0.00004 0.00004 0.00002 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00004 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 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0.00004 -0.00008 -0.00010 0.00002 0.00006 0.00005 0.00006 -0.00013 0.00002 -0.00004 0.00003 0.00006 -0.00001 -0.00005 0.00005 0.00003 0.00006 -0.00009 -0.00009 0.00008 0.00001 -0.00011 0.00007 0.00005 0.00006 0.00005 -0.00001 0.00001 -0.00002 -0.00011 -0.00018 0.00001 -0.00008 0.00014 0.00003 0.00009 0.00001 0.00005 0.00007 -0.00001 -0.00010 -0.00002 0.00012 0.00001 0.00000 -0.00006 -0.00009 0.00002 0.00003 -0.00002 -0.00003 -0.00002 0.00003 0.00002 0.00004 -0.00004 -0.00003 0.00004 0.00001 -0.00002 -0.00064 -0.00066 -0.00068 -0.00036 -0.00038 -0.00040 0.00075 0.00069 0.00076 0.00049 0.00043 0.00050 -0.00069 -0.00058 -0.00078 -0.00071 -0.00061 -0.00081 -0.00067 -0.00056 -0.00077 0.00049 0.00047 0.00055 0.00053 0.00051 0.00058 0.00061 0.00059 0.00067 -0.00042 -0.00053 -0.00036 -0.00049 -0.00059 -0.00042 -0.00032 -0.00043 -0.00026 0.00003 0.00017 0.00005 0.00007 0.00022 0.00010 0.00001 0.00015 0.00003 -0.00043 -0.00044 -0.00027 -0.00026 -0.00027 -0.00010 -0.00044 -0.00044 -0.00028 -0.00154 -0.00169 -0.00150 -0.00154 -0.00169 -0.00151 -0.00158 -0.00173 -0.00155 -0.00028 -0.00038 -0.00037 -0.00019 -0.00029 -0.00028 -0.00042 -0.00052 -0.00051 -0.00144 -0.00143 -0.00140 -0.00129 -0.00129 -0.00125 -0.00147 -0.00146 -0.00143 -0.00129 -0.00129 -0.00140 -0.00134 -0.00135 -0.00145 -0.00123 -0.00124 -0.00134 -0.00022 -0.00007 -0.00018 -0.00007 0.00008 -0.00003 -0.00014 0.00001 -0.00010 0.00046 0.00036 0.00047 0.00051 0.00041 0.00052 0.00056 0.00047 0.00057 -0.00006 -0.00013 -0.00020 -0.00010 -0.00017 -0.00024 -0.00006 -0.00013 -0.00020 0.00124 0.00127 0.00131 0.00136 0.00139 0.00143 0.00122 0.00125 0.00129 -0.00134 -0.00129 -0.00135 -0.00135 -0.00129 -0.00136 -0.00115 -0.00109 -0.00116 -0.00009 -0.00007 -0.00006 -0.00015 -0.00013 -0.00012 -0.00007 -0.00005 -0.00004 2.79267 2.78536 1.94466 2.92039 2.92039 2.09819 2.09818 2.92039 2.09810 2.09818 2.92043 2.09820 2.09814 2.92039 2.09811 2.09819 2.92037 2.09820 2.09818 2.92029 2.09823 2.09805 2.92044 2.09813 2.09820 2.92063 2.09818 2.09817 2.92040 2.09765 2.09824 2.92051 2.09823 2.09830 2.91956 2.09784 2.09815 2.92149 2.09828 2.09825 2.91180 2.10062 2.09256 2.91807 2.09625 2.09632 2.12072 2.09579 2.09104 2.08948 2.09105 2.09052 2.11469 2.08762 2.00187 1.94002 1.95548 1.97974 1.90661 1.90664 1.90660 1.90657 1.85344 1.97788 1.90694 1.90700 1.90703 1.90715 1.85372 1.97816 1.90706 1.90694 1.90698 1.90694 1.85363 1.97971 1.90665 1.90652 1.90660 1.90664 1.85347 1.97961 1.90662 1.90658 1.90671 1.90665 1.85343 1.97736 1.90707 1.90696 1.90746 1.90708 1.85384 1.97817 1.90693 1.90706 1.90694 1.90698 1.85362 1.97935 1.90680 1.90672 1.90672 1.90664 1.85339 1.97893 1.90734 1.90641 1.90647 1.90672 1.85379 1.97862 1.90691 1.90691 1.90680 1.90686 1.85357 1.97333 1.90589 1.90631 1.90765 1.91219 1.85471 1.97886 1.90805 1.90796 1.90582 1.90555 1.85340 1.97431 1.90408 1.92219 1.90663 1.89376 1.85930 1.97190 1.90481 1.90458 1.91225 1.91245 1.85410 1.94008 1.96709 1.88278 1.90589 1.90869 1.85670 1.93634 1.94768 1.93639 1.88158 1.87752 1.88153 1.91034 1.99820 1.91626 1.87239 1.87565 1.88679 -3.13041 1.00653 -1.03795 0.91211 -1.23413 3.00457 1.11548 -0.98709 -3.11278 -2.93484 1.24578 -0.87991 3.14104 1.01016 -1.01107 1.00969 -1.12118 3.14076 -1.01081 3.14150 1.12026 3.14147 1.01038 -1.01078 -1.01037 -3.14146 1.12057 1.01010 -1.12099 3.14104 3.14123 -1.01060 1.00991 -1.01113 1.12023 3.14073 1.01024 -3.14159 -1.12108 -3.14158 1.01020 -1.01027 -1.01044 3.14134 1.12087 1.01067 -1.12074 -3.14121 3.14075 -1.01128 1.01015 1.00936 3.14052 -1.12124 -1.01119 1.11997 3.14140 -3.14107 -1.01012 1.01102 -1.00971 1.12124 -3.14081 1.01085 -3.14138 -1.12024 3.13893 -1.01309 1.00812 1.00799 3.13915 -1.12282 -1.01372 1.11744 3.13865 -3.14005 1.01177 -1.00883 1.01220 -1.11917 -3.13977 -1.00891 -3.14027 1.12231 -3.14074 -1.00967 1.01131 -1.00932 1.12174 -3.14046 1.01119 -3.14093 -1.11995 3.13726 1.00946 -1.01200 1.00562 -1.12219 3.13955 -1.01528 3.14009 1.11864 -3.14000 1.01239 -1.00961 1.01206 -1.11873 -3.14074 -1.00883 -3.13963 1.12155 3.14050 1.01462 -1.02025 -1.01586 3.14145 1.10657 1.00986 -1.11601 3.13230 -3.14073 -1.00877 1.01040 -1.00869 1.12327 -3.14075 1.01073 -3.14049 -1.12133 -3.13837 -0.95733 1.06782 -1.01393 1.16711 -3.09093 1.00647 -3.09568 -1.07053 -1.04097 -3.13958 1.04501 3.11443 1.01582 -1.08277 1.08667 -1.01194 -3.11053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000009 0.008703 0.001864 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.177091e-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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 17 17 17 18 18 18 16 18 52 3 4 19 20 5 21 22 6 23 24 7 25 26 8 27 28 10 29 30 9 31 32 11 35 36 12 33 34 13 37 38 14 39 40 15 41 42 16 43 44 17 45 46 47 48 49 50 51 53 54 55 1.4778 1.4739 1.029 1.5453 1.5454 1.1103 1.1103 1.5453 1.1103 1.1103 1.5454 1.1103 1.1103 1.5453 1.1103 1.1103 1.5453 1.1103 1.1103 1.5453 1.1103 1.1103 1.5454 1.1103 1.1103 1.5455 1.1103 1.1103 1.5454 1.11 1.1103 1.5455 1.1103 1.1104 1.5449 1.1101 1.1103 1.546 1.1103 1.1103 1.5409 1.1116 1.1073 1.5441 1.1093 1.1093 1.1222 1.109 1.1065 1.1057 1.1065 1.1063 1.119 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A103 A104 A105 16 16 18 3 3 3 4 4 19 2 2 2 5 5 21 2 2 2 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 10 10 29 6 6 6 9 9 31 8 8 8 11 11 35 7 7 7 12 12 33 9 9 9 13 13 37 10 10 10 14 14 39 11 11 11 15 15 41 12 12 12 16 16 43 13 13 13 17 17 45 1 1 1 14 14 47 15 15 15 49 49 50 1 1 1 53 53 54 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 52 52 4 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 11 35 36 35 36 36 12 33 34 33 34 34 13 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 16 43 44 43 44 44 17 45 46 45 46 46 14 47 48 47 48 48 49 50 51 50 51 51 53 54 55 54 55 55 114.7093 111.1561 112.0451 113.4328 109.2384 109.2501 109.2391 109.2323 106.1935 113.3314 109.2577 109.2634 109.267 109.2721 106.2016 113.3369 109.2656 109.2616 109.2636 109.2575 106.2082 113.4282 109.2506 109.2337 109.2414 109.2469 106.1853 113.4223 109.2361 109.2374 109.2562 109.2437 106.1911 113.3053 109.2685 109.2605 109.283 109.2692 106.2087 113.3495 109.2599 109.2645 109.2615 109.2601 106.1962 113.4058 109.2559 109.253 109.2458 109.2389 106.1882 113.381 109.2898 109.2284 109.2349 109.2457 106.2109 113.3674 109.2609 109.2548 109.2499 109.2517 106.2066 113.0684 109.195 109.2229 109.3065 109.5559 106.2642 113.3768 109.3202 109.3185 109.1948 109.1812 106.1986 113.1299 109.0949 110.138 109.2338 108.5029 106.5252 112.9812 109.1351 109.1205 109.5644 109.5811 106.2333 111.1519 112.7054 107.8758 109.2027 109.3649 106.3799 110.9429 111.5949 110.9491 107.8078 107.5723 107.8029 109.4522 114.4907 109.7952 107.2779 107.4664 108.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 18 18 18 52 52 52 16 16 16 52 52 52 4 4 4 19 19 19 20 20 20 3 3 3 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 8 8 8 35 35 35 36 36 36 7 7 7 33 33 33 34 34 34 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 11 11 11 41 41 41 42 42 42 12 12 12 43 43 43 44 44 44 13 13 13 45 45 45 46 46 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 16 16 16 16 16 16 18 18 18 18 18 18 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 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 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 14 47 48 14 47 48 53 54 55 53 54 55 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 10 29 30 10 29 30 10 29 30 9 31 32 9 31 32 9 31 32 12 33 34 12 33 34 12 33 34 11 35 36 11 35 36 11 35 36 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 15 41 42 15 41 42 15 41 42 16 43 44 16 43 44 16 43 44 17 45 46 17 45 46 17 45 46 1 47 48 1 47 48 1 47 48 49 50 51 49 50 51 49 50 -179.3229 57.7078 -59.4313 52.2807 -70.6886 172.1723 63.8695 -56.5955 -178.3928 -168.1818 71.3532 -50.4441 180.0076 57.9114 -57.8854 57.8919 -64.2043 179.9989 -57.877 180.0268 64.23 179.9647 57.8634 -57.9447 -57.92 -180.0214 64.1706 57.8394 -64.2619 179.93 180.003 -57.8728 57.884 -57.9059 64.2183 179.9751 57.9009 -179.9749 -64.2181 -180.0006 57.8707 -57.8871 -57.8982 179.9731 64.2154 57.9065 -64.2222 -179.98 179.9764 -57.9167 57.8931 57.8471 179.954 -64.2362 -57.9119 64.195 180.0048 -179.8818 -57.7787 58.0135 -57.7642 64.3389 -179.8689 58.0081 -179.8887 -64.0965 179.8635 -58.0242 57.7821 57.7646 179.877 -64.3167 -58.0581 64.0543 179.8606 -179.8293 58.0523 -57.7218 58.0684 -64.05 -179.824 -57.7222 -179.8406 64.3854 -179.8772 -57.776 58.0237 -57.7531 64.3481 -179.8522 58.0075 -179.8914 -64.0917 179.7646 57.8415 -57.9728 57.6217 -64.3014 179.8843 -58.1637 179.9133 64.0989 -179.935 57.9851 -57.8737 57.9577 -64.1222 -179.981 -57.8342 -179.9141 64.2271 179.9408 58.1413 -58.4448 -58.1987 180.0017 63.4157 57.8645 -63.935 179.4789 -180.0218 -57.871 57.8164 -57.8721 64.2787 -180.0339 57.8404 -180.0087 -64.3213 -179.7382 -54.7772 61.259 -58.0166 66.9443 -177.0194 57.7326 -177.3065 -61.2702 -59.6376 -179.8806 59.8784 178.4525 58.2096 -62.0314 62.2656 -57.9774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1885999999999 AuxInfo=1/0/N:17,18,15,13,11,9,8,6,4,2,3,5,7,10,12,14,16,1/rA:55NCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s8;s7;s9;s10;s11;s12;s13;s1s14;s15;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s1;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 4.7007330 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-0.20918 0.22830 -0.01399 -0.17752 -0.16875 -0.12409 -0.17564 -0.10678 -0.03413 -0.04776 -0.04646 -0.06432 -0.06149 -0.03567 0.02162 0.01578 -0.01351 0.01365 0.01476 -0.01613 0.01373 -0.00294 -0.00003 -0.00216 0.00428 0.05877 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 0.0110 -0.7112 -1.0886 1.3003 -121.4542 -120.8878 -115.4232 5.7639 10.7091 -2.3058 -2.1992 -1.6327 3.8319 5.7639 10.7091 -2.3058 -71.1153 2.1157 1.6881 -1.7966 -67.9985 -100.5827 -7.2172 0.8186 -1.1062 20.4623 -31831.5107 -416.3767 -237.5560 354.6417 960.0828 -44.7989 -3.5664 -3.2576 -0.4181 -5503.6173 -5236.6006 -94.4666 -203.5581 11.5356 -8.0480 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1885999999999 AuxInfo=1/0/N:17,18,15,13,11,9,8,6,4,2,3,5,7,10,12,14,16,1/rA:55NCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s8;s7;s9;s10;s11;s12;s13;s1s14;s15;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s1;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 4.7011531 0.0433175 0.0431244 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= 214 216 216 220 221 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 80689 LenC2= 10717 LenP2D= 32724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.05D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 212 214 214 216 219 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -723.140702865923 -723.335679880261 -0.194977014338 -723.705710946705 -0.370031066444 -723.705080252340 0.000630694365 -723.708517130660 -0.003436878320 -723.708598740744 -0.000081610084 -723.709062460836 -0.000463720092 -723.709062574768 -0.000000113932 -723.709062593621 -0.000000018854 -723.709062611823 -0.000000018202 -723.709062612431 -0.000000000608 -723.709062612485 -0.000000000054 -723.709062612504 -0.000000000019 -723.709062613 13 7.205991791453e+02 -4.046004299189e+03 1.417664868465e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916629. IVT= 215764 IEndB= 215764 NGot= 4160749568 MDV= 3636123500 LenX= 3636123500 LenY= 3636058543 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.31681336e-03 -2.79791200e-01 -4.28271484e-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 7 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 1 1 1 1 1 -0.000158178 0.004927958 0.011309739 0.007417019 -0.001676988 0.001266735 0.003640789 0.009060382 0.000221857 0.000099467 -0.003414479 0.000347695 -0.000037672 -0.011570336 -0.000098850 -0.006557182 -0.001258913 -0.001498616 -0.003365780 0.009223320 -0.000427712 0.000073841 0.006512767 0.000464794 0.006845696 -0.001471122 -0.000132364 -0.004700798 -0.004473782 0.000025852 0.003297528 -0.005673347 -0.001599059 -0.000829435 0.002077687 -0.001486288 -0.003838781 0.005391516 0.001252232 0.001160844 -0.001645309 0.002484975 -0.005950827 -0.003979911 0.001045997 0.012363987 0.006162887 0.001785878 0.002423018 0.001057824 -0.000537527 -0.009675930 0.007070550 0.000607090 -0.000937175 0.005767644 0.006270259 -0.000717735 0.005876952 -0.006028010 -0.000178466 -0.005515107 0.005871995 -0.000367143 -0.005403970 -0.006061814 0.000663888 -0.005575013 -0.006566381 -0.000730166 -0.006434364 0.005921376 0.000263145 0.005126106 0.005800647 -0.000235160 0.005236127 -0.005818200 0.000472762 0.005161914 0.006527128 0.001289831 0.006348949 -0.005610099 0.000290633 -0.005523107 -0.005890905 0.000328949 -0.005339045 0.005973012 0.000129168 -0.006026158 0.005662072 -0.000115872 -0.005294320 -0.006347524 0.000329045 0.005586511 0.005898161 0.000526694 0.005488877 -0.006148333 -0.000732636 0.005575573 0.006381682 -0.000943149 0.006036069 -0.005821932 0.000283487 -0.006239130 0.006151750 -0.000851346 -0.006190733 -0.006429684 -0.000360301 -0.005527225 0.006398588 0.000538770 -0.006286726 -0.006048717 0.001402048 0.005989172 0.006552163 -0.000253723 0.006464575 -0.006073076 0.000057213 0.005597708 -0.006779955 -0.002371780 0.004358421 0.004684624 -0.000571257 -0.006789731 0.005314108 -0.001029648 -0.005626273 -0.006254619 0.003525254 -0.013341314 -0.009822028 -0.002524152 -0.003566124 0.005658922 0.001037384 0.005721114 -0.004997926 0.007203639 -0.002470393 -0.000642750 0.001355207 0.004571029 0.005853736 0.001286943 0.009479277 -0.005055938 0.001202090 -0.003335775 0.004839177 -0.004571175 -0.013402856 -0.008697390 -0.006902870 0.003180643 0.000303454 0.013402856 0.005049070 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -723.719243390621 -723.719273595725 -0.000030205104 -723.719776706063 -0.000503110338 -723.719776564706 0.000000141357 -723.719776916746 -0.000000352040 -723.719776922434 -0.000000005688 -723.719776924786 -0.000000002352 -723.719776924801 -0.000000000015 -723.719776924823 -0.000000000022 -723.719776925 9 7.195218864737e+02 -4.018909948482e+03 1.404803080249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916629. IVT= 215764 IEndB= 215764 NGot= 4160749568 MDV= 3636123500 LenX= 3636123500 LenY= 3636058543 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.970445 -9.908479 -9.903864 -9.884165 -9.883881 -9.883082 -9.882466 -9.881838 -9.881436 -9.881231 -9.881073 -9.881062 -9.881027 -9.881000 -9.880964 -9.880933 -9.880883 -9.875932 -0.808547 -0.728699 -0.722480 -0.711796 -0.697115 -0.678843 -0.657591 -0.634229 -0.610084 -0.586699 -0.564720 -0.543329 -0.524205 -0.511557 -0.508666 -0.506948 -0.501714 -0.500860 -0.428618 -0.424712 -0.418655 -0.410040 -0.398833 -0.390627 -0.385250 -0.376382 -0.373476 -0.369287 -0.361420 -0.359722 -0.351486 -0.344136 -0.341236 -0.330885 -0.327037 -0.318645 -0.317817 -0.309201 -0.306290 -0.293884 -0.293209 -0.291328 -0.282926 -0.281824 -0.276961 -0.273840 -0.272950 -0.270869 -0.269542 -0.267800 -0.266726 -0.266566 -0.262934 -0.242061 -0.156542 0.071118 0.088074 0.089117 0.089551 0.089879 0.093021 0.096006 0.107738 0.109077 0.114444 0.121872 0.122530 0.130549 0.138679 0.140375 0.144527 0.148432 0.149467 0.152453 0.155962 0.160919 0.162088 0.164857 0.167354 0.173369 0.177720 0.178752 0.181557 0.182375 0.187273 0.190231 0.192623 0.195827 0.196877 0.198487 0.201557 0.203584 0.205485 0.206406 0.207464 0.210898 0.218586 0.225307 0.228965 0.234526 0.236830 0.238810 0.241656 0.247937 0.250528 0.251009 0.264729 0.266946 0.266973 0.280519 0.282411 0.282502 0.290595 0.302627 0.309781 0.310655 0.312106 0.312764 0.313009 0.314965 0.322638 0.326514 0.334650 0.342649 0.347023 0.352704 0.362361 0.369171 0.373200 0.378613 0.383891 0.392809 0.395094 0.396674 0.400671 0.420132 0.430193 0.435321 0.451526 0.461629 0.471428 0.472795 0.477090 0.488165 0.499761 0.504858 0.512145 0.518514 0.520525 0.526542 0.540252 0.549056 0.559546 0.561779 0.563740 0.569493 0.586716 0.608122 0.663071 0.683198 0.746978 0.780000 0.806103 0.837485 0.850629 0.866723 0.878212 0.887508 0.906916 0.934758 0.948641 0.955397 0.964043 0.967876 0.974293 0.983568 0.987249 0.994036 0.996195 1.005669 1.014734 1.016275 1.020962 1.033204 1.033643 1.048772 1.073910 1.079702 1.083186 1.091090 1.098159 1.110723 1.112161 1.133979 1.137474 1.153780 1.156457 1.167053 1.168046 1.177318 1.179068 1.180949 1.187220 1.189690 1.190759 1.192427 1.200218 1.218825 1.249879 1.265322 1.301550 1.353358 1.368512 1.407720 1.459345 1.508383 1.551575 1.589479 22.482756 22.513804 22.544745 22.562079 22.576226 22.591853 22.608435 22.625339 22.641397 22.655659 22.668108 22.679150 22.688501 22.694790 22.697956 22.699137 22.699333 31.509214 22.049760 15.959307 15.958731 15.958336 15.958934 15.957608 15.958177 15.958143 15.958226 15.958148 15.958478 15.959714 15.958401 15.958009 15.957518 15.957280 15.957303 15.957731 1.759476 1.311007 1.320136 1.334129 1.352140 1.373034 1.395761 1.419237 1.443224 1.469153 1.485618 1.467246 1.413975 1.229553 1.200901 1.183994 1.253381 1.278126 0.907929 0.882818 0.910118 0.904666 0.908299 1.249060 0.943455 1.047215 0.999799 1.066583 1.106494 0.992195 1.184740 0.997951 1.151521 1.205363 1.044864 1.255717 1.216940 1.092620 1.192841 1.121156 1.177246 1.430840 1.209505 1.096332 1.189785 1.080842 1.173632 1.163403 1.046384 1.007927 1.009617 1.015669 1.528331 1.591821 1.627369 1.129164 0.980082 1.056530 0.885214 0.939085 0.967383 0.963564 1.030671 1.118063 1.095445 1.072862 1.146959 1.147465 1.166354 1.065977 1.142052 1.209591 0.843504 1.160875 1.224982 1.149255 1.026250 1.000160 1.096236 1.221466 1.321531 1.245277 1.011796 0.841968 1.055687 1.197020 1.176969 1.039358 1.083141 1.074844 1.338693 1.207631 1.127834 1.116612 1.341839 1.203446 1.345511 1.190103 1.316958 1.537785 1.550583 1.517980 1.570501 1.627565 1.250080 1.680234 1.449759 1.294928 1.284922 1.530373 1.342095 1.718448 1.520495 1.709359 1.093765 1.040945 1.060744 1.149021 1.036649 1.325502 1.464930 1.644504 1.459543 1.444770 1.615425 1.773570 1.583657 1.431290 2.076021 1.862597 1.777731 1.845302 1.560662 1.552303 1.511717 2.544993 2.336402 1.511129 2.216434 2.212212 2.121618 1.429880 2.125171 2.160682 2.656919 2.003749 2.713339 2.855900 2.339292 2.395443 2.185217 1.506045 1.366161 1.491151 1.539042 1.460009 2.120426 2.115472 2.038666 1.774952 2.225312 2.281497 2.112800 3.099909 3.075763 3.088897 2.674743 2.718233 3.026555 3.077988 3.100066 3.148064 2.365142 3.135093 3.141568 2.443776 3.128462 3.103220 3.120341 2.727670 3.088907 3.003845 2.598717 3.072417 3.069535 2.459156 2.569901 2.522139 2.573232 2.560617 2.619342 2.702057 2.594397 2.578325 2.545299 2.762526 2.536611 2.559710 2.582138 2.545440 2.557707 2.568774 2.568329 2.558258 2.552966 2.540616 2.587792 2.628539 2.732844 2.795641 2.751846 2.824258 2.872935 2.873853 2.937407 3.019505 2.972114 2.874583 57.415763 57.413878 57.410670 57.408535 57.413420 57.413841 57.411317 57.407384 57.402293 57.395993 57.388728 57.382872 57.378285 57.373664 57.367678 57.374230 57.375284 80.073191 7.195218864737D+02 PT1985.500S 2017-06-15T06:58:40.000+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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.15936 0.83097 0.84035 0.74387 0.90058 1.02180 1.12838 0.06196 0.25596 0.31645 1.17427 0.81418 0.72485 0.60331 0.86762 0.88478 0.92085 0.04867 0.14464 0.21652 1.17427 0.81419 0.72514 0.60260 0.86834 0.88406 0.92140 0.04964 0.13953 0.22273 1.17427 0.81418 0.72462 0.60330 0.86754 0.88503 0.91990 0.04730 0.14953 0.21099 1.17427 0.81419 0.72510 0.60304 0.86848 0.88332 0.92134 0.04897 0.13920 0.22083 1.17427 0.81419 0.72497 0.60334 0.86689 0.88508 0.92105 0.04798 0.14391 0.21517 1.17426 0.81419 0.72492 0.60347 0.86865 0.88401 0.92111 0.05065 0.14006 0.22355 1.17427 0.81420 0.72549 0.60221 0.86670 0.88471 0.92242 0.04849 0.13866 0.21922 1.17427 0.81419 0.72525 0.60255 0.86616 0.88484 0.92193 0.04635 0.14304 0.21158 1.17427 0.81419 0.72506 0.60339 0.86705 0.88417 0.92147 0.04545 0.14287 0.21178 1.17427 0.81419 0.72511 0.60244 0.86646 0.88543 0.92087 0.04376 0.14787 0.20317 1.17426 0.81421 0.72453 0.60283 0.86656 0.88513 0.92158 0.05081 0.14269 0.20374 1.17427 0.81421 0.72627 0.59626 0.86610 0.88486 0.92047 0.03712 0.14452 0.19341 1.17426 0.81418 0.72576 0.60067 0.86360 0.88562 0.92588 0.05887 0.14770 0.19054 1.17426 0.81426 0.72633 0.58780 0.86194 0.88871 0.92378 0.04616 0.14130 0.20331 1.17430 0.81420 0.73340 0.60563 0.83264 0.87202 0.94294 0.02787 0.12547 0.27838 1.17422 0.81433 0.72692 0.66920 0.89194 0.90714 0.92354 0.16505 0.19365 0.23258 1.17424 0.81436 0.73537 0.67003 0.85143 0.90503 0.94666 0.13186 0.18663 0.23245 0.51947 0.28302 0.51963 0.28037 0.51951 0.27856 0.51959 0.27766 0.51961 0.28405 0.51963 0.28452 0.51950 0.27695 0.51957 0.27772 0.51949 0.27926 0.51938 0.28467 0.51955 0.27923 0.51951 0.27725 0.51934 0.27808 0.51920 0.28196 0.51932 0.28009 0.51944 0.28455 0.51939 0.28127 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.15936 0.83105 0.83470 0.74333 0.89074 0.98772 1.16333 0.07544 0.23071 0.37676 1.17431 0.81421 0.72342 0.61904 0.85937 0.87747 0.91392 0.04976 0.14359 0.21087 1.17431 0.81421 0.72340 0.61911 0.85940 0.87752 0.91390 0.04999 0.14354 0.21138 1.17431 0.81421 0.72341 0.61909 0.85938 0.87748 0.91387 0.05002 0.14356 0.21141 1.17431 0.81421 0.72345 0.61897 0.85931 0.87752 0.91406 0.04962 0.14344 0.21072 1.17431 0.81421 0.72344 0.61890 0.85939 0.87746 0.91389 0.04969 0.14361 0.21072 1.17431 0.81421 0.72336 0.61934 0.85941 0.87754 0.91398 0.04975 0.14367 0.20981 1.17431 0.81421 0.72351 0.61871 0.85946 0.87750 0.91384 0.04974 0.14362 0.21026 1.17431 0.81421 0.72358 0.61841 0.85929 0.87743 0.91393 0.04895 0.14387 0.20784 1.17431 0.81421 0.72363 0.61885 0.85861 0.87749 0.91487 0.04719 0.14193 0.20933 1.17431 0.81422 0.72386 0.61774 0.85960 0.87743 0.91378 0.04681 0.14360 0.20177 1.17430 0.81423 0.72321 0.61823 0.85832 0.87835 0.91549 0.05146 0.14217 0.19630 1.17432 0.81423 0.72488 0.61172 0.85863 0.87674 0.91356 0.03984 0.13967 0.19968 1.17430 0.81420 0.72446 0.61605 0.85724 0.87830 0.92071 0.06087 0.14699 0.19377 1.17431 0.81428 0.72449 0.60697 0.85288 0.87938 0.91620 0.04797 0.14197 0.19843 1.17436 0.81424 0.73192 0.61732 0.81979 0.86495 0.93270 0.03002 0.12469 0.26085 1.17427 0.81436 0.72500 0.68400 0.88395 0.89876 0.91561 0.16918 0.19803 0.23360 1.17429 0.81443 0.73337 0.67843 0.83039 0.90609 0.93676 0.12043 0.19645 0.23609 0.51394 0.29249 0.51396 0.29283 0.51394 0.29241 0.51395 0.29281 0.51396 0.29276 0.51396 0.29253 0.51391 0.29211 0.51394 0.29307 0.51393 0.29275 0.51395 0.29288 0.51390 0.29364 0.51386 0.29262 0.51392 0.29318 0.51390 0.29337 0.51378 0.29142 0.51386 0.29525 0.51383 0.29438 0.51383 0.29452 0.51371 0.29700 0.51369 0.29711 0.51354 0.29579 0.51370 0.29740 0.51358 0.29884 0.51358 0.29897 0.51353 0.30677 0.51217 0.26903 0.51422 0.29103 0.51421 0.29115 0.51260 0.31221 0.51586 0.27673 0.51098 0.27947 0.51145 0.27380 0.51097 0.27940 0.50668 0.24442 0.51315 0.26216 0.51077 0.30191 0.51311 0.26681 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 N 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 H H H H H -0.293133 -0.385948 -0.386751 -0.386751 -0.385603 -0.385617 -0.385382 -0.385149 -0.381814 -0.380435 -0.373116 -0.372064 -0.353271 -0.386888 -0.356882 -0.370864 -0.696751 -0.626724 0.193567 0.193206 0.193654 0.193238 0.193282 0.193508 0.193981 0.192985 0.193313 0.193171 0.192462 0.193511 0.192906 0.192733 0.194800 0.190891 0.191792 0.191650 0.189296 0.189193 0.190669 0.188895 0.187590 0.187446 0.179691 0.218797 0.194752 0.194645 0.175189 0.207414 0.209551 0.214754 0.209627 0.248903 0.224692 0.187313 0.220078 0.00000 9.72168578e-03 -1.64141039e-01 -3.89730349e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0247 -0.4172 -0.9906 1.0752 -121.2320 -120.1431 -116.7176 3.2028 9.6945 -2.1942 -1.8678 -0.7789 2.6466 3.2028 9.6945 -2.1942 -83.2543 4.1193 2.9126 -8.0539 -38.4426 -91.9051 -1.0731 0.7170 -0.7142 20.2124 -32566.7777 -422.2624 -237.5605 119.3634 871.5362 -68.5465 -4.9539 -4.5306 -1.7285 -5562.5405 -5448.9906 -94.9947 -199.5502 14.4840 -7.2572 0 -723.7197769 3.055E-9 1.702E-5 -1.3886274,-0.5790916,1.967719,2.3812177,7.2076171,-1.6313399 C01 [X(C17H37N1)] 0.0097217 -0.164141 -0.3897303 @ 0.000031858 0.000025048 0.000049402 0.000042441 0.000016796 0.000004452 0.000012041 -0.000052462 0.000007574 0.000000209 0.000011379 -0.000000130 -0.000007020 0.000060937 -0.000003477 -0.000053885 0.000014627 -0.000011539 -0.000018146 -0.000049418 0.000001275 -0.000004662 -0.000042111 -0.000011918 0.000048070 0.000016552 -0.000013123 -0.000014039 0.000030091 -0.000008354 0.000017319 0.000019169 -0.000005531 0.000010420 -0.000033945 0.000002491 -0.000009800 -0.000031124 -0.000002773 -0.000022313 0.000040737 -0.000008954 -0.000044468 0.000007419 0.000011851 0.000013572 -0.000008474 -0.000006867 0.000019626 0.000006983 -0.000005332 -0.000041930 -0.000036041 -0.000011551 0.000000750 0.000014115 -0.000008493 -0.000015026 -0.000004838 -0.000016557 -0.000002193 0.000013990 0.000009516 -0.000001545 -0.000002975 0.000003264 0.000001637 -0.000013230 0.000002304 -0.000003572 -0.000004525 0.000015865 0.000003396 -0.000004948 -0.000003884 -0.000003306 -0.000010556 -0.000015713 0.000013253 0.000005977 0.000006181 0.000004698 -0.000001806 -0.000007548 0.000006755 -0.000004981 0.000005123 -0.000000766 0.000012224 0.000010319 0.000008246 0.000007404 0.000018602 -0.000007495 0.000001414 0.000011020 0.000004608 0.000003133 -0.000001781 0.000002590 -0.000000655 -0.000015115 -0.000011835 0.000015354 0.000005384 -0.000003928 -0.000013060 -0.000010382 -0.000004104 -0.000001858 0.000021951 -0.000000924 -0.000022159 0.000011916 -0.000010306 0.000006389 0.000014851 0.000001251 -0.000009944 0.000003495 0.000004787 0.000026236 -0.000001066 -0.000001869 0.000000461 -0.000014161 0.000010192 -0.000009446 -0.000014366 -0.000001319 0.000008045 0.000000568 -0.000001185 -0.000003778 0.000009216 0.000011222 -0.000010968 -0.000001762 -0.000002410 -0.000020732 -0.000008601 -0.000001382 0.000004570 0.000017824 0.000000351 -0.000003944 -0.000014407 0.000008380 -0.000004827 -0.000000266 -0.000004234 0.000011107 0.000001434 0.000001821 0.000023781 -0.000033034 0.000004249 0.000003344 0.000016797 0.000003426 -0.000016817 0.000001562 0.000006495 0.000012341 -0.000007551 218.1885999999999 AuxInfo=1/0/N:17,18,15,13,11,9,8,6,4,2,3,5,7,10,12,14,16,1/rA:55NCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s8;s7;s9;s10;s11;s12;s13;s1s14;s15;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s1;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000083422 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C17H37N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 218.1885999999999 0 1 AuxInfo=1/0/N:17,18,15,13,11,9,8,6,4,2,3,5,7,10,12,14,16,1/rA:55NCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s8;s7;s9;s10;s11;s12;s13;s1s14;s15;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s1;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22183.inp" -scrdir="/scratch/" chk=000083422-Freq.chk nprocshared=8 mem=31GB #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 000083422 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 14 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 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 (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| 0.000061 0.000017 0.011832 0.002883 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.960013e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1170.8652066743 254 580 254 73 73 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 55 55 55 1.00e+00 60 F C17H37N 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 0 218.1885999999999 AuxInfo=1/0/N:17,18,15,13,11,9,8,6,4,2,3,5,7,10,12,14,16,1/rA:55NCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s8;s7;s9;s10;s11;s12;s13;s1s14;s15;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s1;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 4.7011531 0.0433175 0.0431244 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 80689 LenC2= 10717 LenP2D= 32724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.05D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 212 214 214 216 219 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -723.189028659178 -723.366559084523 -0.177530425344 -723.716181529929 -0.349622445407 -723.715358580596 0.000822949333 -723.719178440104 -0.003819859508 -723.719277595689 -0.000099155585 -723.719774863932 -0.000497268243 -723.719774951257 -0.000000087325 -723.719774985940 -0.000000034684 -723.719775003457 -0.000000017516 -723.719775004157 -0.000000000701 -723.719775004240 -0.000000000083 -723.719775004259 -0.000000000018 -723.719775004 13 7.195218893626e+02 -4.018909951889e+03 1.404803080848e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532917065. IVT= 216200 IEndB= 216200 NGot= 4160749568 MDV= 3636123064 LenX= 3636123064 LenY= 3636058107 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= 32385 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 4160748760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532716897. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 1.61D+02 3.24D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 4.51D+00 3.15D-01. 165 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 7.31D-03 1.11D-02. 161 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 7.73D-07 9.81D-05. 48 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 2.14D-11 3.02D-07. 3 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 1.55D-15 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 707 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.764 0.916 166.125 -0.136 0.717 155.749 292.247 -0.650 281.026 0.286 1.963 278.456 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2212.400S 2017-06-15T07:03:33.000+02:00 -13.97044 -9.90848 -9.90386 -9.88416 -9.88388 -9.88308 -9.88247 -9.88184 -9.88144 -9.88123 -9.88107 -9.88106 -9.88103 -9.88100 -9.88096 -9.88093 -9.88088 -9.87593 -0.80855 -0.72870 -0.72248 -0.71180 -0.69712 -0.67884 -0.65759 -0.63423 -0.61008 -0.58670 -0.56472 -0.54333 -0.52420 -0.51156 -0.50867 -0.50695 -0.50171 -0.50086 -0.42862 -0.42471 -0.41865 -0.41004 -0.39883 -0.39063 -0.38525 -0.37638 -0.37348 -0.36929 -0.36142 -0.35972 -0.35149 -0.34414 -0.34124 -0.33089 -0.32704 -0.31864 -0.31782 -0.30920 -0.30629 -0.29388 -0.29321 -0.29133 -0.28293 -0.28182 -0.27696 -0.27384 -0.27295 -0.27087 -0.26954 -0.26780 -0.26673 -0.26657 -0.26293 -0.24206 -0.15654 0.07112 0.08807 0.08912 0.08955 0.08988 0.09302 0.09601 0.10774 0.10908 0.11444 0.12187 0.12253 0.13055 0.13868 0.14038 0.14453 0.14843 0.14947 0.15245 0.15596 0.16092 0.16209 0.16486 0.16735 0.17337 0.17772 0.17875 0.18156 0.18238 0.18727 0.19023 0.19262 0.19583 0.19688 0.19849 0.20156 0.20358 0.20549 0.20641 0.20746 0.21090 0.21859 0.22531 0.22897 0.23453 0.23683 0.23881 0.24166 0.24794 0.25053 0.25101 0.26473 0.26695 0.26697 0.28052 0.28241 0.28250 0.29060 0.30263 0.30978 0.31065 0.31211 0.31276 0.31301 0.31497 0.32264 0.32651 0.33465 0.34265 0.34702 0.35270 0.36236 0.36917 0.37320 0.37861 0.38389 0.39281 0.39509 0.39667 0.40067 0.42013 0.43019 0.43532 0.45153 0.46163 0.47143 0.47279 0.47709 0.48817 0.49976 0.50486 0.51214 0.51851 0.52053 0.52654 0.54025 0.54906 0.55955 0.56178 0.56374 0.56949 0.58672 0.60812 0.66307 0.68320 0.74698 0.78000 0.80610 0.83749 0.85063 0.86672 0.87821 0.88751 0.90692 0.93476 0.94864 0.95540 0.96404 0.96788 0.97429 0.98357 0.98725 0.99404 0.99620 1.00567 1.01473 1.01627 1.02096 1.03320 1.03364 1.04877 1.07391 1.07970 1.08319 1.09109 1.09816 1.11072 1.11216 1.13398 1.13747 1.15378 1.15646 1.16705 1.16805 1.17732 1.17907 1.18095 1.18722 1.18969 1.19076 1.19243 1.20022 1.21883 1.24988 1.26532 1.30155 1.35336 1.36851 1.40772 1.45934 1.50838 1.55158 1.58948 22.48276 22.51380 22.54475 22.56208 22.57623 22.59185 22.60844 22.62534 22.64140 22.65566 22.66811 22.67915 22.68850 22.69479 22.69796 22.69914 22.69933 31.50921 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 N 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 H H H H H -0.293134 -0.385947 -0.386750 -0.386749 -0.385602 -0.385616 -0.385381 -0.385148 -0.381814 -0.380434 -0.373115 -0.372064 -0.353272 -0.386888 -0.356879 -0.370861 -0.696752 -0.626725 0.193566 0.193206 0.193654 0.193237 0.193281 0.193508 0.193980 0.192985 0.193312 0.193171 0.192461 0.193511 0.192906 0.192732 0.194799 0.190891 0.191792 0.191650 0.189296 0.189192 0.190669 0.188895 0.187589 0.187446 0.179691 0.218797 0.194752 0.194644 0.175188 0.207414 0.209551 0.214754 0.209627 0.248903 0.224692 0.187313 0.220078 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 N C C C C C C C C C C C C C C C C C -0.044231 0.000826 0.000140 0.000039 0.001364 0.000866 0.000591 0.000490 0.001628 0.005256 0.005373 0.007500 0.021763 0.011599 0.032517 0.011741 -0.062821 0.005359 0.00000 -9.02392696e-03 1.63331566e-01 -3.90086872e-01 2.67764415e+02 9.15607267e-01 1.66124660e+02 -1.35788638e-01 7.16944918e-01 1.55748830e+02 -3.1832 -0.0022 0.0012 0.0019 6.7195 14.0213 15.7708 30.1139 42.3571 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0192 15.7491 30.5817 42.3714 49.7053 56.1874 68.5097 80.0879 81.9565 89.5129 106.5063 111.5042 122.7811 130.0185 131.9666 132.9295 148.6630 150.5944 161.9641 163.1512 187.5409 225.4196 235.2811 242.1197 252.8352 314.7995 346.1227 379.5920 424.0141 447.5100 477.9239 501.2615 511.1201 660.8409 722.0625 722.4027 723.7908 727.4358 734.9657 747.9507 767.4067 794.0965 826.9324 864.1640 886.8400 903.5178 941.9554 948.4017 974.8623 978.1384 980.4946 998.8294 1009.6614 1013.5109 1025.2005 1038.0307 1046.7933 1048.7494 1065.7685 1075.4130 1078.5830 1079.7855 1082.5370 1082.9579 1084.7855 1096.2869 1121.0501 1129.3415 1162.3208 1179.4659 1185.7766 1195.2731 1202.5678 1213.8190 1222.6258 1232.9708 1242.0447 1251.4532 1260.6241 1267.6358 1275.9595 1278.9610 1280.6570 1282.0986 1287.0091 1290.1303 1295.1275 1296.7952 1298.6406 1301.3639 1301.6137 1316.2645 1331.7153 1344.3036 1352.2959 1353.7415 1355.1714 1357.2621 1357.7094 1371.8597 1388.0705 1434.8309 1447.7726 1460.2202 1460.2805 1462.1014 1462.2972 1464.3138 1464.6289 1465.0846 1466.2966 1468.3239 1471.7615 1475.5990 1476.0835 1479.4779 1483.1538 1486.3322 1488.7119 1490.1921 1490.8023 1499.2916 2833.4749 2863.5185 2949.2361 2949.3293 2950.2181 2950.3409 2951.6026 2951.7470 2952.7819 2953.3865 2955.2913 2958.0107 2961.1695 2964.2879 2966.7812 2969.3216 2971.7490 2982.0623 2983.3170 2985.4754 2988.3424 2990.0005 2992.2501 2997.1237 3003.1882 3009.4191 3010.1863 3017.8045 3025.3396 3032.4091 3038.6063 3043.5836 3046.7580 3068.3557 3070.3962 3071.6369 3443.1921 4.0597 4.0835 3.6845 3.8759 2.3358 1.9469 1.6393 2.7567 3.6655 1.5932 2.6991 1.6222 4.2487 2.5504 3.1247 1.8260 2.2650 1.8177 2.0990 1.9668 3.2757 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