Gaussian 09 GINC-KIMIK2034 CBGUSER 000045231 EM64L-G09RevD.01 10-May-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 302.2188999999998 0 1 AuxInfo=1/0/N:24,11,19,17,8,9,12,6,20,21,22,23,7,10,13,5,15,16,18,14,4,3,1,2/E:(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,18.3,19.3,20.3,22.1/rA:55OOO1NCCCCCCCCCC3CC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s5;s10;s1s12;s1s3;s2;s14;s15;s2;s15;s16;s16;s18s20;s18s21;s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s17;s17;s19;s19;s19;s20;s21;s24;s24;s24;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16803.inp" -scrdir="/scratch/" chk=000045231.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000045231 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R55 R56 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 15 16 16 17 17 17 18 18 19 19 19 20 20 21 21 22 23 24 24 24 13 14 15 18 14 5 7 10 6 11 25 8 26 27 9 28 29 9 30 31 32 33 12 34 35 36 37 38 13 39 40 41 42 16 17 19 43 20 21 24 44 45 22 23 46 47 48 22 49 23 50 54 55 51 52 53 1.4209 1.362 1.4268 1.361 1.2212 1.4812 1.4737 1.4658 1.5421 1.5355 1.0989 1.5232 1.0968 1.0982 1.5269 1.0947 1.0984 1.5206 1.0969 1.0955 1.0975 1.0959 1.5253 1.098 1.0925 1.0962 1.0958 1.0938 1.5227 1.0942 1.0977 1.0964 1.0959 1.4848 1.5301 1.5228 1.0974 1.3948 1.3949 1.5229 1.0961 1.0969 1.395 1.3949 1.0944 1.0952 1.0956 1.3947 1.0867 1.3949 1.0863 1.0866 1.0865 1.0947 1.0946 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|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 13 15 5 5 7 4 4 4 6 6 11 5 5 5 8 8 26 4 4 4 9 9 28 6 6 6 9 9 30 7 7 7 8 8 32 4 4 4 12 12 34 5 5 5 36 36 37 10 10 10 13 13 39 1 1 1 12 12 41 1 1 3 2 2 2 17 17 19 14 14 20 15 15 15 24 24 44 2 2 22 15 15 15 46 46 47 16 16 22 16 16 23 18 18 20 18 18 21 17 17 17 51 51 52 1 2 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 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 14 18 7 10 10 6 11 25 11 25 25 8 26 27 26 27 27 9 28 29 28 29 29 9 30 31 30 31 31 8 32 33 32 33 33 12 34 35 34 35 35 36 37 38 37 38 38 13 39 40 39 40 40 12 41 42 41 42 42 3 16 16 17 19 43 19 43 43 20 21 21 24 44 45 44 45 45 22 23 23 46 47 48 47 48 48 22 49 49 23 50 50 20 54 54 21 55 55 51 52 53 52 53 53 116.0803 117.0714 111.1679 112.5359 109.1372 110.3123 112.6753 109.4907 108.1255 108.2492 107.8601 111.9312 110.0443 109.8732 108.8715 109.1968 106.7807 111.8155 111.1368 110.683 106.7694 109.2132 107.0295 110.1671 109.6009 110.0949 109.6899 110.1073 107.1286 110.9927 109.6542 109.7957 109.6375 109.7049 106.9695 110.3057 111.2722 112.8656 110.0664 106.8363 105.294 110.6382 111.3998 112.446 107.4619 106.0902 108.5417 111.5283 112.3614 107.5606 110.0128 108.7191 106.4361 108.8682 109.0628 110.1867 108.9037 111.4324 108.3465 125.9497 110.7901 123.2602 109.1223 108.8474 111.7209 111.224 107.8095 108.1304 119.9933 120.01 119.9967 112.2647 109.9525 109.78 109.2259 108.0066 107.4761 120.0039 119.989 120.0071 111.2916 110.8615 110.9478 108.2132 108.6576 106.7092 120.0066 121.1397 118.8536 120.0077 122.4367 117.5553 119.9952 120.3029 119.7019 119.9867 121.0005 119.0032 110.9336 110.0997 111.4842 108.0351 108.3703 107.7949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 13 13 18 18 18 15 15 7 7 7 10 10 10 5 5 5 10 10 10 5 5 5 7 7 7 4 4 4 11 11 11 25 25 25 4 4 4 6 6 6 25 25 25 5 5 5 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 4 4 4 34 34 34 35 35 35 10 10 10 39 39 39 40 40 40 1 1 3 3 2 2 2 19 19 19 43 43 43 2 2 2 17 17 17 43 43 43 14 14 21 21 14 14 20 20 15 15 15 44 44 44 45 45 45 2 2 23 23 2 2 22 22 16 16 49 49 16 16 50 50 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 13 13 13 14 14 15 15 15 18 18 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 24 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 12 41 42 3 16 17 19 43 22 23 6 11 25 6 11 25 9 28 29 9 28 29 12 34 35 12 34 35 8 26 27 8 26 27 8 26 27 36 37 38 36 37 38 36 37 38 9 30 31 9 30 31 9 30 31 8 32 33 8 32 33 8 32 33 7 32 33 7 32 33 7 32 33 13 39 40 13 39 40 13 39 40 1 41 42 1 41 42 1 41 42 20 21 20 21 24 44 45 24 44 45 24 44 45 46 47 48 46 47 48 46 47 48 22 49 22 49 23 50 23 50 51 52 53 51 52 53 51 52 53 20 54 20 54 21 55 21 55 18 54 18 54 18 55 18 55 -179.9994 61.2932 -57.5144 -0.0034 -179.9374 149.4842 -88.9675 30.3683 120.0004 -59.896 -57.6739 -178.6158 61.3532 179.5541 58.6122 -61.4187 58.8441 178.0498 -63.1619 -176.447 -57.2413 61.547 -157.5293 80.0147 -38.1091 78.5658 -43.8902 -162.014 55.6148 176.817 -65.8819 179.2361 -59.5616 57.7395 -64.1654 57.0369 174.3379 167.9763 48.5047 -73.5976 45.7933 -73.6783 164.2194 -71.057 169.4713 47.3691 -53.3309 67.4531 -174.9546 -175.2082 -54.4243 63.168 68.5545 -170.6615 -53.0692 -56.4374 64.846 -177.9 -178.1922 -56.9087 60.3453 66.4084 -172.3081 -55.0542 53.0832 -68.2101 174.599 -67.6474 171.0594 53.8685 174.6996 53.4063 -63.7846 60.8979 -63.1643 -179.9783 -175.9404 59.9973 -56.8167 -62.1162 173.8216 57.0076 59.3598 178.1669 -62.3707 -175.264 -56.4569 63.0054 -59.073 59.7341 179.1965 179.936 -0.0926 0.0 179.9713 -59.9048 178.2805 60.2415 179.9996 58.185 -59.8541 61.6152 -60.1995 -178.2385 -177.6599 61.8426 -56.5395 -57.4017 -177.8992 63.7187 60.7893 -59.7082 -178.0904 179.9605 0.01 -0.0109 -179.9613 -179.9664 0.2091 0.005 -179.8195 -58.499 -178.0344 62.3774 63.7291 -55.8063 -175.3945 -179.6692 60.7954 -58.7929 -179.9069 0.0284 -0.0104 179.9248 179.901 -1.2387 0.0045 178.8649 0.0136 -179.9221 179.9652 0.0295 -0.0018 -178.8849 179.8311 0.948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 21321 NPrTT= 106627 LenC2= 17128 LenP2D= 51594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.59D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 316 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00304 0.00332 0.00375 0.00436 0.00499 0.00503 0.00576 0.00635 0.00729 0.00943 0.00984 0.01365 0.01717 0.01796 0.02103 0.02144 0.02156 0.02157 0.02160 0.02182 0.02193 0.02239 0.02295 0.02556 0.03069 0.03528 0.03729 0.03807 0.03998 0.04051 0.04120 0.04486 0.04524 0.04821 0.04858 0.04902 0.04948 0.05121 0.05195 0.05296 0.05450 0.05505 0.05550 0.05578 0.05620 0.05644 0.05682 0.05685 0.05789 0.05949 0.06023 0.06281 0.07037 0.07761 0.07910 0.07929 0.08346 0.08366 0.08486 0.08943 0.09298 0.09395 0.10643 0.11318 0.12029 0.12113 0.12293 0.12794 0.13480 0.14378 0.14854 0.15820 0.15927 0.15976 0.15990 0.15999 0.16001 0.16022 0.16024 0.16028 0.16063 0.16086 0.16110 0.16160 0.16803 0.17594 0.19295 0.20401 0.21258 0.21857 0.21950 0.22030 0.22271 0.22810 0.22879 0.23868 0.24222 0.24992 0.25178 0.25696 0.27273 0.27527 0.28678 0.28967 0.29335 0.29548 0.29729 0.30039 0.30190 0.30694 0.31141 0.31698 0.33722 0.33819 0.33851 0.33891 0.33932 0.33977 0.34014 0.34029 0.34045 0.34069 0.34099 0.34114 0.34126 0.34137 0.34146 0.34157 0.34178 0.34208 0.34231 0.34276 0.34286 0.34299 0.34303 0.34317 0.34384 0.34441 0.34520 0.34701 0.34837 0.35194 0.35203 0.35338 0.35598 0.37335 0.38709 0.40320 0.42188 0.42377 0.43212 0.46182 0.46500 0.47812 0.48983 0.52099 0.56719 0.91829 RFO step: Lambda=-8.69610823D-09. 1 2 0.00088753 0.00000029 0.00000015 0.00000001 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 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 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 2.82511 2.64590 2.82373 2.63656 2.37877 2.83546 2.81364 2.81194 2.93126 2.91808 2.12541 2.91391 2.09254 2.09487 2.90886 2.08882 2.12351 2.91399 2.09781 2.09137 2.09226 2.09249 2.92440 2.11450 2.08073 2.08872 2.08877 2.08572 2.88667 2.09259 2.09264 2.08809 2.08638 2.80771 2.90652 2.90601 2.09840 2.68843 2.67860 2.91384 2.09387 2.09205 2.68627 2.68682 2.08905 2.08530 2.08670 2.64835 2.06895 2.66240 2.06680 2.06740 2.06649 2.09114 2.08784 2.08528 2.02247 2.09625 1.94994 2.00720 1.92744 1.90869 1.95837 1.91692 1.90484 1.87640 1.89677 1.96877 1.89308 1.88477 1.92667 1.91146 1.87636 1.95854 1.89264 1.92909 1.91497 1.90109 1.86519 1.91373 1.91272 1.92699 1.90847 1.93453 1.86676 1.91760 1.90239 1.91021 1.91512 1.93675 1.88114 1.95907 1.94360 1.90886 1.90609 1.87481 1.86791 1.90930 1.92046 1.98116 1.89013 1.87050 1.88969 1.96363 1.92851 1.90802 1.88429 1.91157 1.86512 1.86347 1.88772 1.89835 1.96695 1.93826 1.90691 2.13864 1.95982 2.18472 1.83501 1.91615 1.89057 1.97372 1.90685 1.93728 2.06522 2.14082 2.07714 1.97843 1.88210 1.88636 1.92375 1.92247 1.86678 2.00593 2.18534 2.09183 1.92287 1.95298 1.92037 1.88789 1.89129 1.88688 2.10534 2.06789 2.10995 2.11015 2.07708 2.09596 2.09535 2.06713 2.12070 2.08655 2.11636 2.08028 1.94171 1.93764 1.92807 1.88088 1.88476 1.88878 -3.09796 1.06411 -1.00511 0.00343 -3.13460 2.77651 -1.37842 0.73957 3.12107 -0.03471 -0.98798 -3.10421 1.06727 3.08028 0.96405 -1.14765 1.03401 -3.13107 -1.09187 -2.99168 -0.87358 1.16562 -2.65201 1.48792 -0.57297 1.40484 -0.73842 -2.79931 0.96674 3.10661 -1.14807 3.11509 -1.02823 1.00028 -1.11375 1.02612 3.05463 2.92655 0.85209 -1.26857 0.80811 -1.26635 2.89617 -1.23337 2.97536 0.85469 -0.95512 1.13980 -3.09151 -3.07608 -0.98115 1.07072 1.14445 -3.04381 -0.99193 -0.99999 1.09907 -3.13071 -3.10524 -1.00617 1.04723 1.14179 -3.04232 -0.98892 0.94279 -1.14854 3.05765 -1.15473 3.03712 0.96012 3.07468 0.98334 -1.09366 1.13396 -0.97348 -3.02142 -2.98494 1.19080 -0.85714 -0.96493 -3.07238 1.16287 1.19535 -3.01771 -0.87160 -2.95519 -0.88506 1.26105 -0.93044 1.13969 -2.99738 -3.12858 0.01536 0.01669 -3.12255 -1.13568 3.01281 1.00043 3.05709 0.92240 -1.08998 0.89010 -1.24459 3.02621 3.11273 1.01175 -1.08624 -1.12723 3.05498 0.95699 1.02303 -1.07795 3.10725 -3.13868 0.00108 0.00065 3.14041 3.14011 0.00023 0.00088 -3.13900 -1.07078 3.11781 1.02232 1.04060 -1.05400 3.13370 3.09647 1.00187 -1.09361 3.12339 -0.01341 -0.00484 3.14155 -3.12044 0.01810 0.00632 -3.13832 0.00135 3.13799 -3.13837 -0.00172 -0.00436 3.14022 3.13550 -0.00311 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00013 0.00007 0.00010 0.00009 0.00002 0.00005 0.00005 -0.00016 -0.00016 -0.00017 -0.00021 -0.00020 -0.00022 -0.00020 -0.00019 -0.00020 -0.00002 -0.00003 -0.00006 -0.00007 0.00005 0.00005 0.00005 0.00001 0.00001 0.00000 0.00004 0.00004 0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00004 -0.00002 -0.00004 0.00000 -0.00002 -0.00004 -0.00001 -0.00002 0.00000 0.00005 -0.00002 0.00003 0.00012 0.00012 0.00012 0.00014 0.00013 0.00013 0.00011 0.00011 0.00011 -0.00003 -0.00001 0.00000 0.00003 0.00002 0.00000 -0.00003 -0.00005 0.00001 -0.00002 0.00003 0.00000 0.00003 0.00005 -0.00002 0.00000 2.82510 2.64591 2.82367 2.63658 2.37878 2.83541 2.81361 2.81192 2.93127 2.91807 2.12540 2.91391 2.09253 2.09487 2.90884 2.08882 2.12351 2.91401 2.09781 2.09137 2.09226 2.09249 2.92444 2.11448 2.08073 2.08873 2.08877 2.08572 2.88664 2.09259 2.09264 2.08809 2.08638 2.80767 2.90650 2.90606 2.09842 2.68844 2.67859 2.91383 2.09387 2.09205 2.68627 2.68681 2.08904 2.08530 2.08670 2.64834 2.06895 2.66240 2.06680 2.06739 2.06649 2.09113 2.08784 2.08528 2.02246 2.09626 1.95002 2.00729 1.92740 1.90870 1.95838 1.91698 1.90478 1.87639 1.89675 1.96877 1.89310 1.88477 1.92669 1.91144 1.87635 1.95856 1.89263 1.92911 1.91500 1.90106 1.86517 1.91372 1.91273 1.92700 1.90845 1.93455 1.86676 1.91756 1.90240 1.91024 1.91511 1.93676 1.88114 1.95906 1.94358 1.90892 1.90609 1.87484 1.86786 1.90929 1.92047 1.98118 1.89014 1.87051 1.88967 1.96362 1.92848 1.90804 1.88429 1.91158 1.86513 1.86345 1.88773 1.89836 1.96696 1.93825 1.90690 2.13868 1.95979 2.18471 1.83502 1.91618 1.89057 1.97370 1.90683 1.93728 2.06523 2.14079 2.07716 1.97842 1.88212 1.88639 1.92375 1.92246 1.86676 2.00593 2.18532 2.09185 1.92291 1.95296 1.92034 1.88790 1.89131 1.88688 2.10533 2.06788 2.10998 2.11014 2.07707 2.09598 2.09534 2.06711 2.12073 2.08654 2.11635 2.08029 1.94171 1.93764 1.92809 1.88088 1.88475 1.88877 -3.09764 1.06442 -1.00480 0.00332 -3.13475 2.77667 -1.37826 0.73975 3.12101 -0.03481 -0.98786 -3.10403 1.06742 3.08030 0.96412 -1.14761 1.03393 -3.13112 -1.09194 -2.99159 -0.87346 1.16572 -2.65128 1.48867 -0.57218 1.40541 -0.73782 -2.79868 0.96668 3.10658 -1.14810 3.11501 -1.02827 1.00023 -1.11388 1.02602 3.05452 2.92687 0.85241 -1.26824 0.80845 -1.26602 2.89652 -1.23297 2.97575 0.85510 -0.95519 1.13971 -3.09159 -3.07617 -0.98127 1.07061 1.14437 -3.04392 -0.99204 -0.99999 1.09905 -3.13071 -3.10525 -1.00621 1.04722 1.14181 -3.04233 -0.98891 0.94288 -1.14844 3.05774 -1.15463 3.03723 0.96023 3.07478 0.98346 -1.09354 1.13407 -0.97335 -3.02129 -2.98487 1.19090 -0.85704 -0.96491 -3.07233 1.16292 1.19519 -3.01786 -0.87177 -2.95540 -0.88526 1.26084 -0.93063 1.13951 -2.99758 -3.12860 0.01533 0.01664 -3.12262 -1.13563 3.01286 1.00047 3.05710 0.92241 -1.08998 0.89014 -1.24455 3.02625 3.11272 1.01173 -1.08622 -1.12721 3.05498 0.95703 1.02301 -1.07798 3.10724 -3.13870 0.00104 0.00064 3.14038 3.14010 0.00027 0.00086 -3.13897 -1.07065 3.11793 1.02244 1.04074 -1.05386 3.13384 3.09658 1.00198 -1.09351 3.12336 -0.01341 -0.00483 3.14158 -3.12043 0.01810 0.00629 -3.13837 0.00136 3.13798 -3.13834 -0.00172 -0.00433 3.14027 3.13549 -0.00311 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.004429 0.000888 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.805502e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 15 16 16 17 17 17 18 18 19 19 19 20 20 21 21 22 23 24 24 24 13 14 15 18 14 5 7 10 6 11 25 8 26 27 9 28 29 9 30 31 32 33 12 34 35 36 37 38 13 39 40 41 42 16 17 19 43 20 21 24 44 45 22 23 46 47 48 22 49 23 50 54 55 51 52 53 1.495 1.4001 1.4943 1.3952 1.2588 1.5005 1.4889 1.488 1.5512 1.5442 1.1247 1.542 1.1073 1.1086 1.5393 1.1054 1.1237 1.542 1.1101 1.1067 1.1072 1.1073 1.5475 1.1189 1.1011 1.1053 1.1053 1.1037 1.5276 1.1074 1.1074 1.105 1.1041 1.4858 1.5381 1.5378 1.1104 1.4227 1.4175 1.5419 1.108 1.1071 1.4215 1.4218 1.1055 1.1035 1.1042 1.4014 1.0948 1.4089 1.0937 1.094 1.0935 1.1066 1.1048 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 15 5 5 7 4 4 4 6 6 11 5 5 5 8 8 26 4 4 4 9 9 28 6 6 6 9 9 30 7 7 7 8 8 32 4 4 4 12 12 34 5 5 5 36 36 37 10 10 10 13 13 39 1 1 1 12 12 41 1 1 3 2 2 2 17 17 19 14 14 20 15 15 15 24 24 44 2 2 22 15 15 15 46 46 47 16 16 22 16 16 23 18 18 20 18 18 21 17 17 17 51 51 52 1 2 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 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 14 18 7 10 10 6 11 25 11 25 25 8 26 27 26 27 27 9 28 29 28 29 29 9 30 31 30 31 31 8 32 33 32 33 33 12 34 35 34 35 35 36 37 38 37 38 38 13 39 40 39 40 40 12 41 42 41 42 42 3 16 16 17 19 43 19 43 43 20 21 21 24 44 45 44 45 45 22 23 23 46 47 48 47 48 48 22 49 49 23 50 50 20 54 54 21 55 55 51 52 53 52 53 53 115.8791 120.106 111.7233 115.0038 110.434 109.3601 112.2061 109.8314 109.1391 107.5099 108.6771 112.8022 108.4657 107.9895 110.3902 109.5183 107.5075 112.2161 108.4404 110.5285 109.72 108.9245 106.8674 109.6489 109.5909 110.4083 109.3471 110.8406 106.9575 109.8701 108.999 109.4472 109.7282 110.9674 107.7813 112.2465 111.3599 109.3698 109.211 107.4188 107.0236 109.3948 110.0342 113.5123 108.2967 107.1717 108.2715 112.5075 110.4956 109.3214 107.962 109.5248 106.8636 106.7688 108.1581 108.7672 112.698 111.0543 109.2579 122.535 112.2896 125.175 105.1384 109.7871 108.3219 113.0861 109.2545 110.9978 118.3284 122.66 119.0114 113.3558 107.8366 108.0807 110.2228 110.1492 106.9584 114.9312 125.2109 119.853 110.1725 111.8978 110.0291 108.1683 108.3632 108.11 120.6273 118.4812 120.8914 120.9025 119.0077 120.0897 120.0545 118.4377 121.5072 119.5504 121.2582 119.1911 111.2516 111.0184 110.4703 107.7667 107.989 108.2191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 13 13 18 18 18 15 15 7 7 7 10 10 10 5 5 5 10 10 10 5 5 5 7 7 7 4 4 4 11 11 11 25 25 25 4 4 4 6 6 6 25 25 25 5 5 5 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 4 4 4 34 34 34 35 35 35 10 10 10 39 39 39 40 40 40 1 1 3 3 2 2 2 19 19 19 43 43 43 2 2 2 17 17 17 43 43 43 14 14 21 21 14 14 20 20 15 15 15 44 44 44 45 45 45 2 2 23 23 2 2 22 22 16 16 49 49 16 16 50 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 13 13 13 14 14 15 15 15 18 18 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 24 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 12 41 42 3 16 17 19 43 22 23 6 11 25 6 11 25 9 28 29 9 28 29 12 34 35 12 34 35 8 26 27 8 26 27 8 26 27 36 37 38 36 37 38 36 37 38 9 30 31 9 30 31 9 30 31 8 32 33 8 32 33 8 32 33 7 32 33 7 32 33 7 32 33 13 39 40 13 39 40 13 39 40 1 41 42 1 41 42 1 41 42 20 21 20 21 24 44 45 24 44 45 24 44 45 46 47 48 46 47 48 46 47 48 22 49 22 49 23 50 23 50 51 52 53 51 52 53 51 52 53 20 54 20 54 21 55 21 55 18 54 18 54 18 55 18 -177.4999 60.9691 -57.5884 0.1963 -179.5993 159.0824 -78.9776 42.374 178.8242 -1.9886 -56.607 -177.858 61.1503 176.4872 55.2362 -65.7555 59.2445 -179.3969 -62.5596 -171.4107 -50.0522 66.7852 -151.9489 85.2514 -32.829 80.4913 -42.3083 -160.3888 55.3902 177.9957 -65.7795 178.4813 -58.9133 57.3116 -63.8132 58.7923 175.0171 167.6791 48.8213 -72.6838 46.3012 -72.5566 165.9383 -70.6667 170.4755 48.9704 -54.7246 65.306 -177.1302 -176.2464 -56.2158 61.348 65.572 -174.3974 -56.8336 -57.2955 62.9723 -179.3763 -177.9171 -57.6494 60.002 65.4199 -174.3124 -56.661 54.018 -65.8068 175.1902 -66.1613 174.014 55.011 176.1659 56.3412 -62.6618 64.9714 -55.7765 -173.1146 -171.0244 68.2278 -49.1104 -55.2865 -176.0344 66.6275 68.4885 -172.9018 -49.9388 -169.3197 -50.71 72.253 -53.3101 65.2996 -171.7374 -179.2545 0.8803 0.9564 -178.9088 -65.0699 172.6212 57.3203 175.1585 52.8496 -62.4513 50.9991 -71.3098 173.3893 178.3463 57.9693 -62.2367 -64.5855 175.0375 54.8314 58.6152 -61.7618 178.0322 -179.8332 0.0618 0.0371 179.9321 179.9149 0.0129 0.0505 -179.8515 -61.3511 178.6374 58.5749 59.622 -60.3895 179.548 177.4145 57.403 -62.6595 178.9571 -0.7681 -0.2773 179.9975 -178.7883 1.0371 0.3619 -179.8127 0.0771 179.7937 -179.8153 -0.0987 -0.2499 179.9211 179.651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.2188999999998 AuxInfo=1/0/N:24,11,19,17,8,9,12,6,20,21,22,23,7,10,13,5,15,16,18,14,4,3,1,2/E:(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,18.3,19.3,20.3,22.1/rA:55OOO1NCCCCCCCCCC3CC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s5;s10;s1s12;s1s3;s2;s14;s15;s2;s15;s16;s16;s18s20;s18s21;s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s17;s17;s19;s19;s19;s20;s21;s24;s24;s24;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4001135 0.0910159 0.0835552 -9.96350 -9.95413 -9.93579 -9.91589 -9.91165 -9.90775 -9.90768 -9.90649 -9.90552 -9.90404 -9.90334 -9.89178 -9.89109 -9.88174 -9.88093 -9.87999 -9.87867 -9.87707 -9.87244 -1.02357 -0.98822 -0.94262 -0.84632 -0.79322 -0.73863 -0.73210 -0.70857 -0.69746 -0.68822 -0.68395 -0.66304 -0.63302 -0.61608 -0.59170 -0.57438 -0.56272 -0.55816 -0.54162 -0.53004 -0.51821 -0.49948 -0.49281 -0.48739 -0.47398 -0.44075 -0.43361 -0.43087 -0.41782 -0.41611 -0.40545 -0.39767 -0.39584 -0.39183 -0.39064 -0.38702 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0.00184 -0.00017 -0.00173 -0.00039 0.00003 -0.00023 -0.00011 0.00026 0.00070 0.00203 0.00126 0.00040 0.00021 -0.00196 0.00216 -0.00061 0.00015 -0.00018 0.00126 -0.00146 -0.00044 -0.00013 0.00140 0.00007 0.00014 0.00005 -0.00047 -0.00017 0.01307 0.01157 0.00243 -0.00246 0.00601 -0.00564 0.00109 0.00329 0.00179 -0.01336 -0.00718 -0.00749 -0.00039 0.00192 -0.00018 -0.00108 0.02006 -0.00350 -0.00378 0.00259 -0.01028 0.00897 -0.01617 -0.00251 0.00761 0.00685 -0.01286 -0.02063 -0.01053 -0.01932 0.05817 -0.00453 0.00476 0.08258 0.05920 0.03604 0.03160 -0.09681 -0.02723 -0.04582 0.02272 0.01116 -0.01392 0.03698 -0.03565 0.05008 -0.03766 -0.00145 0.00723 0.11398 -0.02086 -0.04270 0.01011 0.00694 -0.00179 0.00239 -0.04451 0.00965 -0.01278 0.00084 0.00109 0.00514 -0.02450 0.00515 0.03680 -0.01431 0.00130 -0.04071 -0.03178 -0.09108 -0.36574 -0.48181 -0.01808 0.15105 -0.19155 0.10180 -0.09448 0.02144 -0.04515 -0.02221 0.02880 0.05442 -0.14066 0.12977 -0.05370 0.09820 -0.04880 0.24041 0.39666 -0.18189 0.12359 -0.49047 0.34697 0.24062 0.29146 -0.13915 -0.06027 0.01115 -0.04576 0.05766 -0.16751 -0.08975 -0.14875 -0.24529 0.07004 -0.04890 -0.11656 0.06628 -0.25321 0.39291 -0.49169 -0.39729 0.07122 0.25126 -0.51739 0.01462 0.11750 -0.09520 -0.02549 -0.22852 -0.11706 0.06883 -0.27876 -0.11075 -0.46293 0.20075 -0.42165 -0.18484 0.07806 -0.69153 -0.64092 1.35381 -0.93408 0.37093 0.08664 0.18499 -0.09165 -0.03958 0.34111 -0.43364 -0.63515 0.34442 0.67004 -1.08123 0.11604 -0.32643 0.08522 -0.71689 0.03290 -0.42129 -0.57849 -0.79627 1.11164 -0.83533 0.41612 1.14311 -0.61080 0.56858 0.00615 0.85089 0.21691 -0.40710 -0.40782 -0.04337 0.17823 0.18816 0.05843 0.15066 -0.13765 -0.22883 0.33125 0.03269 0.32045 -0.03130 0.30961 -0.21126 -0.59530 0.30047 -0.06598 -0.23699 0.78737 -1.09692 2.29049 1.94755 0.91968 -0.23982 0.80737 0.93977 0.17367 0.24354 0.05917 0.99099 1.23036 0.13913 -0.81784 -0.37636 -0.72960 -0.10170 -0.00616 -0.19800 0.14196 0.52608 -1.14752 0.14006 0.13384 -0.26721 0.40224 0.09303 0.33854 0.12110 0.22808 0.45088 -0.09899 0.45759 0.31416 0.29829 -1.38799 -1.39048 -1.53509 -0.56491 -0.60446 0.20102 -0.37053 -0.68033 0.11473 -0.27516 -0.65624 0.70432 -0.00467 -0.05118 -0.93016 1.05677 0.62395 0.38039 -0.19982 -0.58476 0.05462 -0.63916 0.63020 -1.06511 0.28343 -2.50276 -0.26297 0.24653 0.27731 1.21974 -0.40152 -0.34915 0.22576 2.98091 -0.20012 -0.27037 0.12373 -0.02182 -0.03185 -0.06531 -0.02211 0.02010 0.00658 0.16035 -0.04698 -0.00208 -0.02784 0.05564 0.00440 -0.02353 0.02710 0.02946 0.01087 -0.01262 0.00533 -0.00147 0.01761 0.09682 -0.01407 0.01161 -0.01590 -0.00989 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 -0.4442 -3.7001 -1.8540 4.1624 -132.0664 -148.1090 -144.5144 -6.7628 6.6065 -3.5517 9.4969 -6.5457 -2.9511 -6.7628 6.6065 -3.5517 -15.0726 12.5734 9.1182 16.3288 -24.9417 4.5619 10.3143 10.6001 -11.0492 20.1954 -13706.7426 -2557.6319 -1260.4115 -194.9689 83.6872 35.5875 -47.7448 41.1322 18.2925 -2657.7498 -2512.9590 -641.3326 20.7344 49.7366 46.1986 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:24,11,19,17,8,9,12,6,20,21,22,23,7,10,13,5,15,16,18,14,4,3,1,2/E:(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,18.3,19.3,20.3,22.1/rA:55OOO1NCCCCCCCCCC3CC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s5;s10;s1s12;s1s3;s2;s14;s15;s2;s15;s16;s16;s18s20;s18s21;s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s17;s17;s19;s19;s19;s20;s21;s24;s24;s24;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4973618 0.0745886 0.0706135 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= 284 284 285 285 286 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 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 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 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= 21321 NPrTT= 106627 LenC2= 16354 LenP2D= 49202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 6.53D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 281 281 282 282 282 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1059.17137956148 -1059.36851372905 -0.197134167570 -1059.56767424691 -0.199160517866 -1057.99326826068 1.574405986228 -1059.52777392603 -1.534505665344 -1059.72350683305 -0.195732907020 -1059.72348283497 0.000023998080 -1059.72412341885 -0.000640583886 -1059.72415850812 -0.000035089270 -1059.72433175273 -0.000173244604 -1059.72433574685 -0.000003994125 -1059.72433398803 0.000001758826 -1059.72433699989 -0.000003011864 -1059.72433719563 -0.000000195744 -1059.72433720032 -0.000000004688 -1059.72433720051 -0.000000000182 -1059.72433720051 -0.000000000005 -1059.72433720 17 1.055929556217e+03 -6.645282634509e+03 2.441563886439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295896 IEndB= 295896 NGot= 939524096 MDV= 939336347 LenX= 939336347 LenY= 939244702 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.74762229e-01 -1.45574700e+00 -7.29432986e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009886189 -0.014002020 -0.013617288 0.027190484 0.018758593 -0.002723846 -0.023737554 0.034476809 0.034139885 0.003154009 -0.002355664 0.003255867 0.007368779 -0.001398577 0.017502649 -0.002261272 -0.001568151 -0.001130774 -0.005934623 0.004321214 0.012611267 -0.002145947 -0.001628996 0.003528282 -0.003615388 0.001214737 0.000618580 0.001346021 0.007675559 -0.001267142 0.002372330 -0.000071920 -0.002628208 0.009659279 -0.000167006 -0.005166963 -0.034265525 0.015890527 -0.005735786 0.040019596 -0.024523581 -0.012387459 0.015888168 -0.034425289 0.005616784 -0.019427202 0.003812225 -0.003413241 0.001011595 0.007304138 -0.003986185 -0.011119732 0.002343422 0.000190138 -0.002129477 0.000781915 0.007934205 0.007191838 0.006295513 0.008756712 0.006831253 -0.012269195 -0.012923016 0.004047576 0.009040188 0.010782872 -0.010089782 -0.004161728 -0.010749956 0.002046119 -0.000063109 -0.004975395 -0.005077928 -0.011088997 -0.010140125 0.004618535 -0.006115319 -0.000114921 0.003981049 0.005346153 0.002674167 0.003276681 0.006942271 -0.004347955 -0.004150163 -0.009220083 -0.011173594 -0.002842102 -0.005592021 -0.005366040 -0.003985407 -0.002647456 0.005993053 0.002451326 0.004729256 0.003697065 -0.007344349 0.001812929 -0.002795011 -0.006947480 -0.004451525 -0.011590107 0.004746461 -0.003206805 0.006317225 -0.001308419 -0.005769299 0.002934438 0.000506176 0.005507178 0.002504331 0.004957900 0.001516962 -0.005350197 -0.006099137 0.002941298 0.002312572 0.002843861 0.003861902 -0.006171073 0.000038139 0.008223918 0.002155032 -0.002601787 -0.002637707 0.004043760 -0.008989887 -0.000072172 -0.005164755 -0.001009858 -0.006410692 0.003799605 0.004677691 0.001870560 0.006224104 0.000586956 -0.006745085 0.000443704 -0.006404334 0.000689322 0.003520327 0.006152733 0.002093554 0.000530860 -0.005390456 0.003539164 0.002414830 -0.006653873 0.002855331 -0.000370024 -0.006222791 -0.002754269 -0.004732536 0.004639373 -0.002099032 -0.005375170 -0.001156868 0.005805345 0.000210997 0.005567942 -0.000484071 0.002290607 0.003853283 -0.003720210 -0.003607151 0.040019596 0.009385975 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1059.75255101521 -1059.75261195817 -0.000060942964 -1059.75279214180 -0.000180183631 -1059.75278969882 0.000002442986 -1059.75279540937 -0.000005710552 -1059.75279657385 -0.000001164483 -1059.75279734248 -0.000000768629 -1059.75279739115 -0.000000048670 -1059.75279739250 -0.000000001347 -1059.75279739267 -0.000000000171 -1059.75279739266 0.000000000004 -1059.75279739 11 1.054315290677e+03 -6.512802896466e+03 2.376474236831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295896 IEndB= 295896 NGot= 939524096 MDV= 939336347 LenX= 939336347 LenY= 939244702 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.793783 -18.790170 -18.742314 -13.979963 -10.013340 -9.973114 -9.966661 -9.938079 -9.919701 -9.915153 -9.914455 -9.911926 -9.910325 -9.910040 -9.909855 -9.906044 -9.902813 -9.897230 -9.894753 -9.885359 -9.884844 -9.884459 -9.882164 -9.875426 -0.989316 -0.969627 -0.911696 -0.831566 -0.783014 -0.736463 -0.723657 -0.698873 -0.691267 -0.684103 -0.678628 -0.664216 -0.623647 -0.609165 -0.591013 -0.570126 -0.561755 -0.555469 -0.534266 -0.524758 -0.513180 -0.496734 -0.487224 -0.480222 -0.461151 -0.429071 -0.427872 -0.422936 -0.410661 -0.407402 -0.404369 -0.390728 -0.390269 -0.388132 -0.387361 -0.381314 -0.380043 -0.376254 -0.370006 -0.365078 -0.359577 -0.356068 -0.346605 -0.342710 -0.331590 -0.327556 -0.324040 -0.319829 -0.318645 -0.317469 -0.312031 -0.305190 -0.302626 -0.299818 -0.296733 -0.286303 -0.286082 -0.275604 -0.275235 -0.274278 -0.262869 -0.257774 -0.241921 -0.231639 -0.213622 -0.198461 -0.157997 -0.070044 -0.041508 0.017534 0.050701 0.060518 0.082584 0.085095 0.085716 0.092384 0.094437 0.097897 0.101049 0.107938 0.110395 0.114338 0.115665 0.122459 0.125636 0.129885 0.131833 0.133973 0.137439 0.148992 0.152019 0.153854 0.158308 0.159271 0.159985 0.163575 0.167955 0.169230 0.173681 0.175035 0.179633 0.183984 0.186203 0.188611 0.189771 0.193315 0.196222 0.200388 0.200777 0.206447 0.210172 0.213947 0.217401 0.220216 0.222796 0.226344 0.228279 0.238056 0.242818 0.245996 0.250226 0.255158 0.255262 0.266568 0.272862 0.279208 0.280143 0.287994 0.289640 0.292792 0.300108 0.303907 0.309889 0.317853 0.320433 0.331547 0.332178 0.338009 0.341773 0.346791 0.350362 0.354571 0.356463 0.362048 0.365730 0.366898 0.377707 0.380135 0.382895 0.387591 0.390315 0.393872 0.397922 0.407459 0.411979 0.419157 0.425864 0.427033 0.431689 0.436805 0.439593 0.452818 0.457899 0.461627 0.466231 0.474634 0.482752 0.487977 0.497798 0.503925 0.510366 0.516753 0.531545 0.534536 0.539228 0.545094 0.555051 0.564409 0.579221 0.611778 0.619799 0.626006 0.631435 0.659271 0.683738 0.696127 0.709589 0.727441 0.738231 0.749739 0.793374 0.818325 0.831237 0.843627 0.848405 0.861840 0.869518 0.880459 0.886156 0.895457 0.899343 0.921743 0.926502 0.942079 0.948291 0.954398 0.963336 0.966960 0.976574 0.994842 1.000643 1.006411 1.014378 1.027263 1.035950 1.044727 1.046825 1.052983 1.067005 1.077478 1.084556 1.090747 1.107523 1.117927 1.122611 1.136327 1.138090 1.141067 1.148658 1.160895 1.168262 1.174194 1.186004 1.198122 1.205944 1.207654 1.218241 1.225419 1.237301 1.256782 1.300831 1.315991 1.324376 1.337401 1.362348 1.389035 1.410911 1.418614 1.478798 1.495695 1.597829 1.687978 1.803626 1.819711 22.281024 22.473238 22.476466 22.489012 22.519878 22.571173 22.578085 22.586144 22.599468 22.600135 22.623332 22.628550 22.658761 22.661198 22.666191 22.676579 22.684872 22.689309 22.722737 22.781453 31.567887 41.533379 41.576059 41.578702 29.115758 29.115651 29.117219 22.049318 15.956219 15.957000 15.960317 15.958878 15.960329 15.953204 15.954569 15.954365 15.954633 15.957988 15.958124 15.954170 15.957454 15.955934 15.956657 15.958266 15.957512 15.957509 15.957154 15.956107 2.477876 2.516883 2.801634 1.670157 1.541185 1.505403 1.403060 1.562239 1.415062 1.615205 1.650080 1.414543 1.572370 1.500733 1.548317 1.504843 1.457861 1.523470 1.498521 1.478485 1.438450 1.382134 1.299376 1.252775 1.522792 1.270184 1.250901 1.160876 1.156808 1.283181 1.212309 1.316310 1.048243 1.165281 1.362279 1.383924 1.383665 1.361456 1.154778 1.227208 1.209895 1.237040 1.334356 1.437538 1.238919 1.371963 1.345942 1.239632 1.452997 1.213414 1.278961 1.317558 1.143414 1.310526 1.300653 1.875662 1.211484 1.563245 1.659965 1.449702 1.411997 1.436339 2.089220 1.292760 2.452491 1.794664 1.662112 1.930210 1.393142 2.003162 2.055436 1.950246 1.245698 1.204952 1.189336 1.194617 1.252459 1.297058 1.095914 1.298222 1.183446 1.585625 1.257424 1.034369 1.249990 1.201379 1.190389 1.161119 1.034649 1.230393 1.172555 1.265764 1.248890 1.292831 1.497550 1.308438 1.343520 1.348080 1.337317 1.397320 1.436179 1.184676 1.250717 1.508646 1.367465 1.251472 1.380440 1.320754 1.255777 1.293354 1.438169 1.308598 1.286209 1.391026 1.336854 1.390494 1.582889 1.394633 1.360610 1.199872 1.552252 1.449873 1.480661 1.720173 1.571505 1.560334 1.509157 1.461517 1.530057 1.369468 1.562783 1.344327 1.490208 1.615582 1.507520 1.551462 1.673859 1.518827 1.588944 1.673480 1.891811 1.656330 1.611663 1.749867 1.582439 2.077219 2.026742 1.934712 1.761759 1.595745 1.719494 2.157243 2.165732 1.826200 1.939846 2.226408 1.811824 1.958141 2.128100 2.215695 1.985024 1.992862 2.179959 2.064156 2.356026 2.265828 2.220610 2.153029 2.344816 1.983329 1.921032 2.002557 2.028300 2.232821 2.037612 2.003549 2.169520 2.084036 2.190218 1.805104 2.043975 2.971080 2.833584 2.063433 1.995261 2.001090 2.292082 2.554407 2.098674 2.499822 2.464583 2.423792 2.743590 2.836767 2.796068 2.814083 2.881621 2.636684 2.741411 2.747864 2.835193 2.844206 2.937069 2.855738 2.942953 2.925789 2.996021 3.074158 3.005707 2.906434 2.895838 2.911891 3.005630 2.801305 2.933672 2.807592 2.792372 2.937057 2.838528 2.787517 2.620724 2.811925 2.696269 2.695646 2.625530 2.721394 2.804806 2.690336 2.731814 2.665630 2.727741 2.718676 2.702721 2.684057 2.780991 2.831689 2.786807 2.708377 2.746433 2.763155 2.745560 2.846816 2.834929 2.809659 2.829336 2.894404 2.832324 2.847295 2.956324 2.974691 4.087629 5.047690 5.386929 5.434273 57.409006 57.414625 57.410607 57.409031 57.409420 57.406716 57.400563 57.415599 57.402046 57.404825 57.380904 57.402470 57.382294 57.382150 57.389938 57.382700 57.390398 57.374072 57.398835 57.382272 80.072208 105.849071 105.840872 105.839690 1.054315290677D+03 PT13805.700S 2017-05-10T19:13:21.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 1.13226 0.85937 0.94250 0.88349 1.04390 1.24172 1.18525 0.19090 0.42988 0.35637 1.13216 0.85954 0.93066 0.89997 1.10589 1.03429 1.35082 0.28694 0.20041 0.47268 1.13246 0.85922 0.97191 0.84237 1.27876 1.04265 1.08410 0.41533 0.30415 0.30303 1.15940 0.83080 0.82958 0.79258 0.92168 1.02542 1.07103 0.06082 0.18497 0.23337 1.17435 0.81411 0.73323 0.52258 0.88539 0.81131 0.90098 0.01638 0.03004 0.08132 1.17426 0.81416 0.72479 0.61197 0.87344 0.92258 0.88153 0.07546 0.20426 0.14825 1.17428 0.81415 0.73281 0.61248 0.79967 0.94729 0.90899 0.04395 0.20051 0.14366 1.17424 0.81423 0.72437 0.60385 0.87957 0.88334 0.91960 0.10302 0.11446 0.21364 1.17424 0.81421 0.72488 0.60534 0.90923 0.88882 0.88567 0.15889 0.11852 0.12559 1.17426 0.81414 0.73140 0.62367 0.93570 0.88551 0.84337 0.14715 0.09290 0.08618 1.17421 0.81423 0.72605 0.69960 0.87403 0.93082 0.92157 0.13734 0.24978 0.23041 1.17424 0.81412 0.72633 0.62045 0.91980 0.87603 0.89103 0.20884 0.09160 0.15531 1.17431 0.81417 0.74765 0.58306 0.71986 0.93861 0.96709 0.01664 0.15499 0.14649 1.17448 0.81385 0.80401 0.17185 0.89918 0.80497 0.79712 0.07144 0.13424 0.12496 1.17441 0.81404 0.74818 0.51311 0.94830 0.69748 0.92098 0.12078 0.00685 0.03916 1.17427 0.81384 0.75322 0.45813 0.89334 0.85637 0.89586 -0.02198 0.05997 -0.08048 1.17425 0.81421 0.72799 0.59488 0.88887 0.91969 0.87285 0.15121 0.17153 0.05790 1.17439 0.81390 0.77846 0.26807 0.79090 0.86246 0.91140 -0.00058 0.04302 -0.02569 1.17421 0.81426 0.72782 0.67987 0.93174 0.92453 0.87705 0.23183 0.21662 0.13169 1.17436 0.81399 0.75458 0.54391 0.91131 0.83014 0.88534 0.05568 0.20464 0.16939 1.17436 0.81391 0.75398 0.55326 0.92876 0.81642 0.88104 0.08339 0.14205 0.16290 1.17432 0.81402 0.75038 0.54041 0.92828 0.84347 0.87357 0.11901 0.16621 0.18267 1.17430 0.81400 0.74916 0.51906 0.91754 0.85301 0.88138 0.04914 0.25588 0.18505 1.17421 0.81435 0.72574 0.67468 0.91999 0.93346 0.87293 0.21326 0.23676 0.13315 0.52325 0.29787 0.51920 0.28782 0.51570 0.27288 0.52345 0.26700 0.52012 0.30071 0.51901 0.28558 0.52036 0.26115 0.51651 0.27264 0.51894 0.28682 0.52179 0.28293 0.52047 0.25180 0.51417 0.26840 0.51150 0.24888 0.51841 0.27680 0.51815 0.27104 0.51630 0.26856 0.51932 0.25959 0.51281 0.23296 0.52318 0.27705 0.51700 0.28542 0.51589 0.27184 0.51308 0.27289 0.51424 0.25595 0.51161 0.26271 0.51460 0.21352 0.51604 0.22467 0.51613 0.28734 0.51543 0.26496 0.51240 0.24194 0.51544 0.22820 0.51799 0.23408 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 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.265639 -0.273363 -0.233971 -0.109655 0.030318 -0.430697 -0.377794 -0.430315 -0.405378 -0.334269 -0.758045 -0.477743 -0.262870 0.203883 0.016712 0.197453 -0.373385 0.383677 -0.709623 -0.343330 -0.310058 -0.392350 -0.398529 -0.698529 0.178874 0.192977 0.211421 0.209549 0.179172 0.195406 0.218488 0.210847 0.194238 0.195280 0.227730 0.217430 0.239614 0.204787 0.210813 0.215137 0.221085 0.254228 0.199770 0.197583 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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 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 1.13238 0.85929 0.94653 0.90865 1.01795 1.21842 1.18169 0.22309 0.43081 0.38436 1.13233 0.85934 0.94252 0.92051 1.06438 1.15410 1.20947 0.26896 0.33986 0.39307 1.13252 0.85917 0.97393 0.85921 1.26186 1.03496 1.08005 0.42367 0.29680 0.34236 1.15942 0.83085 0.82746 0.79090 0.90867 1.09105 1.00054 0.06903 0.27671 0.17269 1.17441 0.81413 0.73269 0.53559 0.88478 0.82688 0.85672 0.01911 0.08453 0.05403 1.17430 0.81418 0.72426 0.62357 0.86243 0.92194 0.87316 0.06600 0.20087 0.14651 1.17434 0.81418 0.73163 0.62788 0.79869 0.93294 0.89430 0.04407 0.20730 0.13967 1.17430 0.81425 0.72317 0.62248 0.87473 0.88223 0.89957 0.12065 0.12822 0.17581 1.17429 0.81423 0.72426 0.62016 0.89857 0.89045 0.87206 0.14463 0.14975 0.09951 1.17432 0.81418 0.73046 0.63946 0.89990 0.88850 0.84388 0.13273 0.11804 0.08031 1.17424 0.81426 0.72492 0.70778 0.87365 0.92730 0.90948 0.14186 0.24965 0.22128 1.17428 0.81415 0.72638 0.62740 0.91000 0.86734 0.88945 0.17969 0.08253 0.15820 1.17444 0.81414 0.74995 0.61161 0.69436 0.91612 0.96483 0.03747 0.13865 0.15691 1.17460 0.81385 0.80253 0.23158 0.87876 0.80447 0.76977 0.06732 0.12743 0.13423 1.17451 0.81404 0.74929 0.54115 0.89376 0.77866 0.85177 0.04049 0.01108 0.09824 1.17430 0.81393 0.74931 0.47460 0.87987 0.86610 0.87872 -0.03014 0.00999 -0.02880 1.17429 0.81421 0.72530 0.62658 0.84893 0.89017 0.92294 0.09054 0.10950 0.18210 1.17449 0.81401 0.78054 0.29686 0.77743 0.85657 0.88817 -0.00243 0.01076 0.01277 1.17422 0.81431 0.72491 0.69818 0.92855 0.87025 0.92091 0.23179 0.14050 0.21050 1.17441 0.81401 0.75554 0.55449 0.89962 0.85119 0.85201 0.06077 0.19696 0.17052 1.17440 0.81394 0.75196 0.58578 0.91658 0.83001 0.85530 0.11335 0.13485 0.17764 1.17433 0.81409 0.74762 0.56030 0.92353 0.84490 0.86346 0.11636 0.15186 0.19566 1.17430 0.81412 0.74547 0.51746 0.89922 0.87735 0.86507 0.04085 0.22804 0.18820 1.17424 0.81438 0.72453 0.68730 0.91620 0.88186 0.90848 0.21429 0.16351 0.20463 0.51289 0.31672 0.51470 0.29836 0.51128 0.28500 0.51939 0.27834 0.51035 0.31880 0.51325 0.29798 0.51539 0.27043 0.51216 0.28312 0.51396 0.29550 0.51338 0.30123 0.51661 0.25941 0.51032 0.27628 0.50763 0.25807 0.51358 0.27739 0.51261 0.29053 0.51057 0.27744 0.51403 0.26124 0.50812 0.24075 0.51724 0.29352 0.51189 0.29574 0.51092 0.27451 0.50813 0.27700 0.51045 0.24656 0.50783 0.26162 0.51042 0.21876 0.51246 0.22494 0.51059 0.28609 0.51090 0.27215 0.50852 0.24814 0.51156 0.23429 0.51621 0.24257 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 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.303168 -0.284539 -0.264535 -0.127328 0.017133 -0.407210 -0.365006 -0.415397 -0.387901 -0.321790 -0.744425 -0.429399 -0.258471 0.195471 0.047028 0.212119 -0.384556 0.390826 -0.714115 -0.329508 -0.353800 -0.392105 -0.350085 -0.689412 0.170397 0.186941 0.203720 0.202272 0.170850 0.188762 0.214172 0.204721 0.190536 0.185396 0.223981 0.213405 0.234300 0.209030 0.196857 0.211985 0.224735 0.251130 0.189237 0.192370 0.214571 0.214870 0.242987 0.230548 0.270817 0.262602 0.203317 0.216944 0.243343 0.254151 0.241229 0.00000 3.76267041e-01 -1.54905914e+00 -1.02252666e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9564 -3.9373 -2.5990 4.8137 -121.3916 -148.2140 -144.0708 -7.1768 -0.7346 -1.1094 16.5005 -10.3218 -6.1786 -7.1768 -0.7346 -1.1094 64.2723 44.0583 13.5410 21.6648 -25.7786 -25.9516 6.2470 21.6163 -7.2934 27.5830 -16665.7461 -2097.2439 -1104.0803 -297.9436 267.7261 -22.3632 40.8488 379.2884 82.7963 -3146.9406 -3067.2194 -515.2222 75.5268 143.3382 2.9945 0 -1059.7527974 5.24E-9 6.783E-6 12.2677132,-7.6740382,-4.593675,-5.3358066,-0.5461663,-0.8247832 C01 [X(C20H31N1O3)] 0.376267 -1.5490591 -1.0225267 @ 0.000007674 -0.000010192 -0.000019420 0.000013705 -0.000021469 -0.000017260 0.000008943 -0.000005802 -0.000001992 -0.000002627 -0.000017945 -0.000008358 -0.000003179 0.000017743 -0.000013059 0.000007807 -0.000003502 0.000000468 0.000014835 -0.000004869 0.000003351 -0.000001935 0.000001195 0.000007131 -0.000001736 0.000004635 -0.000013216 -0.000012060 -0.000004585 0.000016401 -0.000005923 0.000000268 0.000000968 0.000005459 0.000009882 0.000002569 -0.000007070 0.000000290 0.000003223 -0.000002670 0.000010357 0.000008012 0.000004640 0.000030604 0.000021130 -0.000004520 -0.000000323 -0.000002808 -0.000011675 -0.000007392 -0.000002181 -0.000018611 0.000007503 -0.000001191 0.000001761 -0.000024493 -0.000000103 0.000005781 0.000000961 0.000002926 -0.000009678 0.000002731 0.000005955 -0.000006868 0.000003195 0.000001785 0.000012815 -0.000003413 0.000003235 -0.000002021 -0.000006381 0.000002943 0.000003643 -0.000000250 0.000006331 -0.000000986 0.000004236 0.000001247 -0.000000730 0.000001683 0.000000135 -0.000000579 -0.000001845 -0.000002358 -0.000001514 0.000003132 0.000001840 0.000000709 0.000001366 -0.000001966 -0.000001478 -0.000000471 -0.000002924 -0.000000133 -0.000000123 -0.000002354 0.000000858 0.000001285 0.000001359 0.000002937 0.000001413 0.000002192 -0.000002473 -0.000003480 -0.000006818 -0.000001237 0.000001161 0.000000988 0.000001739 -0.000001108 0.000000506 -0.000000734 0.000002737 0.000000813 0.000003272 -0.000002563 -0.000001181 0.000000835 -0.000001769 -0.000003489 0.000001951 -0.000002880 -0.000004442 0.000000476 0.000002598 -0.000002886 -0.000002168 0.000003816 -0.000004212 0.000002001 0.000002378 0.000005286 0.000003864 0.000000713 0.000003151 -0.000002415 0.000001332 0.000007452 -0.000000524 0.000001951 0.000002660 -0.000001164 0.000004039 0.000001530 -0.000001228 0.000001661 -0.000003412 -0.000001254 -0.000000589 -0.000001969 -0.000000198 -0.000000447 0.000002110 -0.000000497 -0.000000113 0.000001071 0.000001837 0.000000658 -0.000000073 0.000001583 -0.000000270 -0.000002903 0.000000761 0.000000748 0.000001805 302.2188999999998 AuxInfo=1/0/N:24,11,19,17,8,9,12,6,20,21,22,23,7,10,13,5,15,16,18,14,4,3,1,2/E:(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,18.3,19.3,20.3,22.1/rA:55OOO1NCCCCCCCCCC3CC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s5;s10;s1s12;s1s3;s2;s14;s15;s2;s15;s16;s16;s18s20;s18s21;s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s17;s17;s19;s19;s19;s20;s21;s24;s24;s24;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000045231 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C20H31NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2188999999998 0 1 AuxInfo=1/0/N:24,11,19,17,8,9,12,6,20,21,22,23,7,10,13,5,15,16,18,14,4,3,1,2/E:(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,18.3,19.3,20.3,22.1/rA:55OOO1NCCCCCCCCCC3CC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s5;s10;s1s12;s1s3;s2;s14;s15;s2;s15;s16;s16;s18s20;s18s21;s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s17;s17;s19;s19;s19;s20;s21;s24;s24;s24;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17970.inp" -scrdir="/scratch/" chk=000045231-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000045231 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000648 0.000095 0.086906 0.023345 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.963910e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2022.2605599137 302 700 302 91 91 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 C20H31NO3 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 0 302.2188999999998 AuxInfo=1/0/N:24,11,19,17,8,9,12,6,20,21,22,23,7,10,13,5,15,16,18,14,4,3,1,2/E:(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,18.3,19.3,20.3,22.1/rA:55OOO1NCCCCCCCCCC3CC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s5;s10;s1s12;s1s3;s2;s14;s15;s2;s15;s16;s16;s18s20;s18s21;s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s17;s17;s19;s19;s19;s20;s21;s24;s24;s24;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4973618 0.0745886 0.0706135 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= 21321 NPrTT= 106627 LenC2= 16354 LenP2D= 49202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 6.53D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 282 282 282 282 282 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1059.23141697970 -1059.41132534793 -0.179908368236 -1059.54175268252 -0.130427334586 -1058.38182756728 1.159925115239 -1059.63679281019 -1.254965242909 -1059.74377532348 -0.106982513286 -1059.75123369005 -0.007458366575 -1059.75260828339 -0.001374593343 -1059.75276082870 -0.000152545310 -1059.75276986709 -0.000009038386 -1059.75267329404 0.000096573050 -1059.75267583978 -0.000002545738 -1059.75267424563 0.000001594150 -1059.75267814944 -0.000003903812 -1059.75267837147 -0.000000222035 -1059.75267837833 -0.000000006857 -1059.75267837858 -0.000000000246 -1059.75267837866 -0.000000000086 -1059.75267838 18 1.054315717263e+03 -6.512803144667e+03 2.376474189112e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296404 IEndB= 296404 NGot= 939524096 MDV= 939335839 LenX= 939335839 LenY= 939244194 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523240 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.92D-14 1.00D-09 XBig12= 4.80D+02 1.56D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 1.66D+02 2.57D+00. 165 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 3.53D-01 5.01D-02. 165 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 1.27D-04 8.26D-04. 77 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 9.97D-09 7.97D-06. 5 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 1.12D-12 1.41D-07. 2 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 1.18D-15 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 744 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.985 33.844 205.855 -4.380 12.612 197.345 483.677 77.843 349.514 -16.184 63.036 374.905 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7434.100S 2017-05-10T19:44:35.000+02:00 -18.79380 -18.79016 -18.74231 -13.97994 -10.01334 -9.97312 -9.96666 -9.93808 -9.91969 -9.91516 -9.91446 -9.91193 -9.91033 -9.91004 -9.90985 -9.90605 -9.90281 -9.89724 -9.89475 -9.88536 -9.88484 -9.88446 -9.88216 -9.87542 -0.98931 -0.96963 -0.91169 -0.83156 -0.78301 -0.73646 -0.72365 -0.69887 -0.69126 -0.68411 -0.67863 -0.66422 -0.62365 -0.60916 -0.59101 -0.57013 -0.56176 -0.55547 -0.53426 -0.52476 -0.51318 -0.49673 -0.48722 -0.48022 -0.46115 -0.42907 -0.42787 -0.42293 -0.41066 -0.40740 -0.40437 -0.39073 -0.39026 -0.38814 -0.38736 -0.38131 -0.38004 -0.37626 -0.37001 -0.36508 -0.35958 -0.35607 -0.34661 -0.34271 -0.33159 -0.32756 -0.32404 -0.31982 -0.31865 -0.31746 -0.31203 -0.30519 -0.30263 -0.29982 -0.29673 -0.28630 -0.28608 -0.27561 -0.27524 -0.27428 -0.26287 -0.25777 -0.24192 -0.23164 -0.21362 -0.19847 -0.15799 -0.07004 -0.04152 0.01753 0.05070 0.06052 0.08258 0.08511 0.08571 0.09238 0.09444 0.09790 0.10105 0.10794 0.11040 0.11433 0.11567 0.12245 0.12564 0.12989 0.13183 0.13398 0.13744 0.14899 0.15202 0.15386 0.15830 0.15927 0.15998 0.16357 0.16795 0.16923 0.17368 0.17503 0.17963 0.18398 0.18620 0.18861 0.18976 0.19332 0.19623 0.20038 0.20077 0.20646 0.21017 0.21395 0.21740 0.22020 0.22280 0.22634 0.22827 0.23806 0.24279 0.24599 0.25023 0.25515 0.25525 0.26657 0.27285 0.27919 0.28013 0.28798 0.28959 0.29280 0.30010 0.30388 0.30989 0.31785 0.32044 0.33154 0.33217 0.33801 0.34176 0.34677 0.35036 0.35456 0.35645 0.36204 0.36572 0.36688 0.37770 0.38013 0.38289 0.38760 0.39031 0.39390 0.39792 0.40747 0.41197 0.41918 0.42587 0.42701 0.43170 0.43681 0.43959 0.45281 0.45790 0.46162 0.46624 0.47463 0.48275 0.48799 0.49779 0.50392 0.51038 0.51675 0.53155 0.53455 0.53924 0.54512 0.55506 0.56442 0.57921 0.61178 0.61981 0.62601 0.63143 0.65938 0.68375 0.69612 0.70959 0.72744 0.73827 0.74974 0.79344 0.81833 0.83123 0.84363 0.84843 0.86185 0.86952 0.88046 0.88616 0.89547 0.89935 0.92173 0.92653 0.94209 0.94826 0.95438 0.96336 0.96696 0.97658 0.99486 1.00063 1.00641 1.01437 1.02725 1.03593 1.04474 1.04683 1.05302 1.06700 1.07750 1.08456 1.09076 1.10753 1.11792 1.12260 1.13632 1.13807 1.14107 1.14865 1.16090 1.16826 1.17420 1.18601 1.19811 1.20595 1.20765 1.21823 1.22540 1.23730 1.25679 1.30080 1.31600 1.32437 1.33742 1.36235 1.38902 1.41092 1.41861 1.47879 1.49570 1.59784 1.68801 1.80362 1.81971 22.28102 22.47323 22.47647 22.48901 22.51988 22.57117 22.57808 22.58615 22.59947 22.60013 22.62333 22.62855 22.65876 22.66120 22.66619 22.67658 22.68488 22.68931 22.72273 22.78145 31.56791 41.53338 41.57605 41.57870 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 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.303154 -0.284524 -0.264548 -0.127277 0.016979 -0.407066 -0.364667 -0.415426 -0.388024 -0.321646 -0.744378 -0.429576 -0.258421 0.195500 0.047045 0.211933 -0.384637 0.390703 -0.714066 -0.329532 -0.353705 -0.392124 -0.349973 -0.689454 0.170349 0.186923 0.203672 0.202223 0.170748 0.188737 0.214195 0.204714 0.190529 0.185406 0.223944 0.213388 0.234282 0.209027 0.196869 0.212007 0.224757 0.251123 0.189209 0.192388 0.214589 0.214878 0.243001 0.230556 0.270837 0.262637 0.203323 0.216959 0.243352 0.254187 0.241228 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 O O O N C C C C C C C C C C C C C C C C C C C C -0.303154 -0.284524 -0.264548 -0.127277 0.187327 -0.016471 0.008304 -0.012493 0.007219 0.087704 -0.087680 -0.020699 0.217459 0.195500 0.236254 0.211933 0.022340 0.390703 -0.025631 -0.058695 -0.091068 -0.137937 -0.108745 -0.025821 0.00000 4.28788023e-01 1.37352231e+00 1.23124080e+00 3.27985353e+02 3.38441486e+01 2.05855409e+02 -4.38047920e+00 1.26115595e+01 1.97345466e+02 -17.0861 -8.1908 -5.0769 -0.0011 0.0004 0.0013 8.9541 9.1837 14.7627 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 -7.2858 6.3332 13.7550 27.0661 42.4285 51.2847 56.3354 78.7108 87.9045 108.2670 115.2952 123.2219 152.9359 168.6773 179.9961 188.0175 194.0467 205.4749 233.4881 254.4251 271.5143 286.4966 308.6633 325.6688 331.6828 341.8318 343.7737 384.3160 408.9909 412.0084 419.2660 439.8383 448.5847 461.3342 484.1363 488.4502 509.7848 522.2455 541.3523 618.5404 634.6149 677.5361 693.3186 728.1677 753.3201 778.1971 794.7934 810.5012 819.7274 822.8332 824.6912 838.7414 855.1189 868.8330 873.2375 892.2107 896.2544 904.6324 932.9581 967.6595 970.4737 976.8487 990.8286 993.9017 996.1019 999.4704 1007.1383 1038.0650 1038.8666 1059.7220 1068.7609 1078.6159 1092.2180 1109.2220 1116.9724 1120.3373 1122.4344 1123.5308 1129.1803 1153.6505 1171.2506 1176.8956 1183.3053 1202.4203 1215.0591 1228.2265 1249.0593 1257.6910 1260.7796 1265.6093 1267.3241 1285.2370 1294.1426 1300.3918 1301.3832 1321.2176 1333.9278 1338.7556 1343.9249 1346.5985 1350.0668 1357.1738 1359.2070 1368.5236 1375.2182 1380.1892 1384.3517 1389.1465 1390.1257 1429.3048 1446.7305 1447.5541 1452.5185 1456.8200 1464.0271 1465.9188 1466.4738 1468.0965 1470.5347 1474.3089 1475.9405 1479.8128 1487.8003 1490.6447 1494.4510 1568.6090 1613.5377 1618.7511 2803.6260 2820.3406 2866.7911 2964.7392 2970.8497 2976.3813 2982.8097 2984.1542 2984.3725 2988.2269 2991.2926 2991.5428 3013.7754 3028.2854 3033.4932 3039.7391 3043.3552 3044.5900 3051.1826 3076.1898 3076.3427 3083.9547 3084.7951 3086.5970 3090.6974 3094.7930 3095.3662 3151.7279 3155.1038 3171.6775 3177.3956 3.9862 3.7247 3.2939 3.9898 4.3890 3.9693 3.4364 3.5800 4.6477 2.3944 4.3168 2.7641 2.2897 2.6760 1.3652 2.1696 2.4307 1.1106 1.6581 3.1277 3.0407 2.8230 4.8893 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