Gaussian 09 GINC-KIMIK2034 CBGUSER 000066387 EM64L-G09RevD.01 30-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 258.20939999999985 0 1 AuxInfo=1/0/N:20,21,12,11,15,17,18,6,13,9,7,14,19,4,10,16,8,5,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,12.3,13.3,15.3,16.3,17.3/rA:48ONCCCCCC3CC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s3;s2s6;s7s8;s3;s4;s2;s8;s10;s1s14;s15s16;s13;s18;s19;s19;s4;s5;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s17;s18;s1;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12174.inp" -scrdir="/scratch/" chk=000066387.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 000066387 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 20 20 20 21 21 21 16 42 5 9 13 4 6 8 11 5 12 22 7 23 9 24 25 10 26 27 10 14 28 29 15 30 31 32 33 34 35 18 36 37 16 38 17 39 17 40 19 41 20 21 43 44 45 46 47 48 1.3614 0.9727 1.4789 1.4634 1.4594 1.5598 1.5544 1.537 1.5446 1.5447 1.5372 1.101 1.5439 1.0987 1.5345 1.0979 1.0991 1.5121 1.0948 1.0988 1.4131 1.4069 1.0962 1.0969 1.4054 1.0957 1.0958 1.0963 1.0955 1.0935 1.0948 1.5005 1.0933 1.0968 1.3962 1.0866 1.3919 1.0876 1.389 1.0866 1.347 1.0908 1.5025 1.5066 1.0947 1.0949 1.0947 1.0948 1.0961 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 5 5 9 4 4 4 6 6 8 3 3 3 5 5 12 2 2 2 4 4 7 3 3 3 9 9 24 5 5 5 10 10 26 3 3 10 2 2 2 6 6 28 7 7 8 3 3 3 30 30 31 4 4 4 33 33 34 2 2 2 18 18 36 8 8 16 10 10 17 1 1 14 15 15 16 13 13 19 18 18 20 19 19 19 43 43 44 19 19 19 46 46 47 1 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 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 42 9 13 13 6 8 11 8 11 11 5 12 22 12 22 22 4 7 23 7 23 23 9 24 25 24 25 25 10 26 27 26 27 27 10 14 14 6 28 29 28 29 29 8 15 15 30 31 32 31 32 32 33 34 35 34 35 35 18 36 37 36 37 37 16 38 38 17 39 39 14 17 17 16 40 40 19 41 41 20 21 21 43 44 45 44 45 45 46 47 48 47 48 48 108.9257 114.2985 113.4699 111.3409 107.0735 110.9554 109.5334 107.9869 108.2353 112.842 108.2197 114.4483 108.4756 112.2077 107.726 105.4862 108.5761 115.8813 106.6398 110.1005 107.7287 107.5797 113.3118 110.7219 109.1332 108.8523 108.2888 106.2645 115.2904 111.1226 107.9 109.4506 106.9062 105.626 120.293 121.4094 118.2306 111.7678 111.421 111.2003 106.0469 110.116 106.016 122.2039 117.8772 119.9037 111.796 111.9181 110.9884 107.4486 107.897 106.5363 110.4446 112.9454 110.7914 107.8639 106.9727 107.58 111.3949 110.1738 109.3084 110.6438 107.1718 108.0349 121.231 120.7293 118.0373 120.7746 120.1388 119.0863 119.9128 119.9838 120.1032 119.7315 119.3742 120.8937 128.3316 115.4313 116.1717 125.6052 120.254 114.1407 110.3873 111.5269 110.5044 107.7752 108.7321 107.8085 110.0305 109.917 114.2034 108.0434 108.4653 105.9434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 42 9 9 9 13 13 13 5 5 5 13 13 13 5 5 5 9 9 9 6 6 6 8 8 8 11 11 11 4 4 4 8 8 8 11 11 11 4 4 6 6 11 11 4 4 4 6 6 6 8 8 8 3 3 3 12 12 12 22 22 22 3 3 3 5 5 5 22 22 22 2 2 2 4 4 4 23 23 23 3 3 3 24 24 24 25 25 25 5 5 26 26 27 27 3 3 14 14 3 3 10 10 7 7 8 8 2 2 36 36 37 37 8 8 38 38 10 10 39 39 1 1 14 14 13 13 41 41 18 18 18 21 21 21 18 18 18 20 20 20 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 16 16 5 5 5 5 5 5 9 9 9 9 9 9 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 18 18 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 14 17 4 7 23 4 7 23 6 28 29 6 28 29 18 36 37 18 36 37 5 12 22 5 12 22 5 12 22 9 24 25 9 24 25 9 24 25 10 14 10 14 10 14 30 31 32 30 31 32 30 31 32 2 7 23 2 7 23 2 7 23 33 34 35 33 34 35 33 34 35 10 26 27 10 26 27 10 26 27 2 28 29 2 28 29 2 28 29 8 15 8 15 8 15 7 15 7 15 16 38 16 38 17 39 17 39 19 41 19 41 19 41 1 17 1 17 16 40 16 40 15 40 15 40 20 21 20 21 43 44 45 43 44 45 46 47 48 46 47 48 -179.9262 -0.1093 60.1942 -64.2794 176.0258 -170.6575 64.8688 -54.8259 -52.2965 -170.7468 71.2146 177.497 59.0467 -58.9919 169.3617 -67.4531 51.1158 -60.001 63.1842 -178.2469 60.7094 -173.3632 -55.9019 -56.9063 69.0211 -173.5176 177.8581 -56.2145 61.2468 -54.0292 -176.6587 66.7132 65.5134 -57.1161 -173.7442 -172.0282 65.3422 -51.2859 26.8859 -156.143 -90.1717 86.7994 150.2407 -32.7882 73.4247 -165.9781 -47.0991 -170.1592 -49.5619 69.317 -50.7151 69.8821 -171.2389 -64.0175 63.815 -179.1424 168.753 -63.4145 53.628 53.0778 -179.0897 -62.0472 -174.1073 -53.2217 67.5474 -50.2876 70.598 -168.6329 66.7364 -172.3781 -51.6089 84.0161 -41.2486 -156.6036 -39.6667 -164.9314 79.7136 -156.8019 77.9334 -37.4215 49.4055 171.0105 -74.716 173.0652 -65.3298 48.9437 -71.8132 49.7919 164.0654 8.8809 -172.5382 135.0059 -46.4132 -111.0467 67.5343 -2.4765 178.9705 -179.5425 1.9045 -178.6294 0.7992 -1.5978 177.8309 -179.7231 0.4542 -1.1083 179.0691 150.0909 -32.9898 27.1744 -155.9062 -90.3867 86.5326 -179.7268 0.4565 0.8297 -178.9871 -0.0649 -179.7887 179.7596 0.0358 -179.4208 0.2987 0.3958 -179.8847 -179.9998 -0.0954 3.1001 -176.9954 121.019 1.2369 -118.6653 -58.8906 -178.6726 61.4251 -105.4041 135.7307 16.8371 74.5107 -44.3544 -163.248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 16290 NPrTT= 81525 LenC2= 14553 LenP2D= 46267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.80D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00203 0.00259 0.00317 0.00500 0.00668 0.00717 0.00771 0.01002 0.01150 0.01211 0.01311 0.01501 0.01568 0.01621 0.02068 0.02080 0.02102 0.02158 0.02185 0.02189 0.02198 0.02215 0.02894 0.02939 0.03666 0.03983 0.04168 0.04480 0.04632 0.04829 0.04972 0.05074 0.05277 0.05326 0.05329 0.05511 0.05528 0.05549 0.05703 0.05819 0.06454 0.06641 0.06839 0.06937 0.07044 0.07264 0.07353 0.08230 0.08320 0.08707 0.09109 0.09691 0.10141 0.10583 0.10947 0.12933 0.13411 0.14553 0.15545 0.15961 0.15987 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16033 0.16043 0.16060 0.16100 0.16287 0.16491 0.16633 0.17223 0.18867 0.21961 0.22284 0.22483 0.22927 0.23565 0.24606 0.24980 0.25089 0.25350 0.25980 0.26270 0.27721 0.27842 0.28124 0.28757 0.29048 0.30040 0.31259 0.31512 0.32652 0.33150 0.33579 0.33730 0.33817 0.33835 0.33853 0.33958 0.34014 0.34060 0.34102 0.34115 0.34158 0.34177 0.34204 0.34218 0.34235 0.34275 0.34277 0.34307 0.34380 0.34403 0.34492 0.34517 0.34690 0.34907 0.35097 0.35219 0.35725 0.37216 0.38074 0.39483 0.41454 0.43901 0.45727 0.46891 0.47432 0.50498 0.52839 0.59053 RFO step: Lambda=-9.48318910D-08. 1 2 3 0.00123718 0.00000120 0.00000000 0.00000055 0.00000002 0.00000002 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 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 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2.87445 2.87208 2.09482 2.08555 2.09501 2.09363 2.09499 2.08287 1.93034 1.98631 1.98759 1.97106 1.86293 1.92299 1.92543 1.89672 1.88751 1.96485 1.89730 1.99382 1.86429 1.95102 1.85644 1.89402 1.91125 2.01368 1.84860 1.91525 1.88962 1.88065 1.97594 1.90974 1.88486 1.90656 1.90295 1.88143 1.99962 1.91311 1.88900 1.91678 1.89735 1.84100 2.10322 2.10220 2.07613 1.93438 1.88199 1.95171 1.91502 1.91562 1.86330 2.13211 2.07448 2.07624 1.95563 1.94768 1.91543 1.88311 1.88946 1.86952 1.92727 1.95682 1.94023 1.88445 1.87345 1.87847 1.94965 1.96374 1.86364 1.92684 1.89911 1.85628 2.11407 2.11573 2.05338 2.13069 2.07527 2.07723 2.03737 2.14445 2.10137 2.06784 2.10507 2.11027 2.23665 1.97821 2.06819 2.10488 2.18016 1.99810 1.93785 1.95119 1.93767 1.88844 1.85884 1.88637 1.92738 1.93179 1.97448 1.85891 1.88695 1.87981 3.13473 -0.00655 1.03761 -1.13304 3.07162 -2.95248 1.16005 -0.91848 -0.93212 -3.02845 1.21145 3.04992 0.95359 -1.08969 2.76295 -1.34155 0.68862 -1.21972 0.95897 2.98914 1.04596 -3.04505 -0.95071 -1.01044 1.18174 -3.00711 3.09268 -0.99833 1.09601 -0.97386 -3.10483 1.13486 1.09973 -1.03124 -3.07473 -3.04549 1.10673 -0.93677 0.49231 -2.71143 -1.54311 1.53633 2.64964 -0.55410 1.26725 -2.90197 -0.83238 -2.98448 -0.87052 1.19908 -0.88872 1.22524 -2.98835 -1.09231 1.13468 -3.10021 2.97397 -1.08223 0.96607 0.90949 3.13648 -1.09841 -3.04125 -0.93907 1.16449 -0.87761 1.22457 -2.95505 1.16432 -3.01669 -0.91313 1.45757 -0.70614 -2.70568 -0.71100 -2.87470 1.40895 -2.76489 1.35459 -0.64495 0.90964 2.98615 -1.25471 3.04239 -1.16428 0.87804 -1.18881 0.88771 2.93003 0.19069 -2.97933 2.35243 -0.81758 -1.92467 1.18850 -0.08296 3.08708 3.11987 0.00672 -3.08386 0.06009 -0.00347 3.14049 -3.12057 0.02259 -0.00647 3.13669 2.33132 -0.82906 0.13224 -3.02815 -1.89873 1.22407 3.14157 -0.00032 -0.00230 3.13899 0.00269 -3.13842 -3.14047 0.00161 -3.14114 -0.00004 0.00077 -3.14131 3.10536 -0.02556 -0.01660 3.13566 2.10242 -0.00836 -2.11638 -1.04879 3.12362 1.01561 -2.26215 1.96689 -0.14462 0.88953 -1.16461 3.00706 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000013 0.007010 0.001237 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.260789e-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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 20 20 20 21 21 21 16 42 5 9 13 4 6 8 11 5 12 22 7 23 9 24 25 10 26 27 10 14 28 29 15 30 31 32 33 34 35 18 36 37 16 38 17 39 17 40 19 41 20 21 43 44 45 46 47 48 1.411 0.9892 1.4914 1.4837 1.4851 1.565 1.5692 1.5428 1.5497 1.55 1.5446 1.1092 1.559 1.1088 1.5389 1.1074 1.1082 1.5268 1.1081 1.1098 1.4286 1.4156 1.1058 1.1185 1.4158 1.104 1.1054 1.1063 1.1068 1.1051 1.1041 1.5158 1.1178 1.1106 1.4094 1.0935 1.4095 1.0974 1.4141 1.0979 1.3645 1.1003 1.5211 1.5199 1.1085 1.1036 1.1087 1.1079 1.1086 1.1022 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 16 5 5 9 4 4 4 6 6 8 3 3 3 5 5 12 2 2 2 4 4 7 3 3 3 9 9 24 5 5 5 10 10 26 3 3 10 2 2 2 6 6 28 7 7 8 3 3 3 30 30 31 4 4 4 33 33 34 2 2 2 18 18 36 8 8 16 10 10 17 1 1 14 15 15 16 13 13 19 18 18 20 19 19 19 43 43 44 19 19 19 46 46 47 1 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 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 42 9 13 13 6 8 11 8 11 11 5 12 22 12 22 22 4 7 23 7 23 23 9 24 25 24 25 25 10 26 27 26 27 27 10 14 14 6 28 29 28 29 29 8 15 15 30 31 32 31 32 32 33 34 35 34 35 35 18 36 37 36 37 37 16 38 38 17 39 39 14 17 17 16 40 40 19 41 41 20 21 21 43 44 45 44 45 45 46 47 48 47 48 48 110.6085 113.8077 113.8706 112.9497 106.737 110.1754 110.3172 108.6752 108.1472 112.5817 108.7079 114.2394 106.8152 111.7844 106.3649 108.5194 109.5072 115.379 105.9159 109.7319 108.2676 107.754 113.213 109.4236 107.9985 109.2294 109.0317 107.7986 114.5678 109.6188 108.2271 109.8214 108.7136 105.4815 120.5046 120.4456 118.9557 110.8277 107.8316 111.8352 109.7213 109.7513 106.7582 122.1649 118.858 118.9576 112.0478 111.5952 109.7443 107.8963 108.2612 107.113 110.4218 112.1161 111.1657 107.9729 107.3422 107.6307 111.7144 112.521 106.7628 110.405 108.8033 106.3596 121.1293 121.2183 117.6522 122.0804 118.9037 119.0159 116.7372 122.8695 120.3933 118.4826 120.6151 120.9023 128.1623 113.3426 118.4865 120.592 124.9244 114.481 111.0395 111.7951 111.0194 108.2003 106.4988 108.0773 110.4227 110.6835 113.1289 106.5087 108.1144 107.7134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 42 42 9 9 9 13 13 13 5 5 5 13 13 13 5 5 5 9 9 9 6 6 6 8 8 8 11 11 11 4 4 4 8 8 8 11 11 11 4 4 6 6 11 11 4 4 4 6 6 6 8 8 8 3 3 3 12 12 12 22 22 22 3 3 3 5 5 5 22 22 22 2 2 2 4 4 4 23 23 23 3 3 3 24 24 24 25 25 25 5 5 26 26 27 27 3 3 14 14 3 3 10 10 7 7 8 8 2 2 36 36 37 37 8 8 38 38 10 10 39 39 1 1 14 14 13 13 41 41 18 18 18 21 21 21 18 18 18 20 20 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 16 16 5 5 5 5 5 5 9 9 9 9 9 9 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 18 18 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 14 17 4 7 23 4 7 23 6 28 29 6 28 29 18 36 37 18 36 37 5 12 22 5 12 22 5 12 22 9 24 25 9 24 25 9 24 25 10 14 10 14 10 14 30 31 32 30 31 32 30 31 32 2 7 23 2 7 23 2 7 23 33 34 35 33 34 35 33 34 35 10 26 27 10 26 27 10 26 27 2 28 29 2 28 29 2 28 29 8 15 8 15 8 15 7 15 7 15 16 38 16 38 17 39 17 39 19 41 19 41 19 41 1 17 1 17 16 40 16 40 15 40 15 40 20 21 20 21 43 44 45 43 44 45 46 47 48 46 47 179.5966 -0.387 59.4509 -64.9163 175.9907 -169.1497 66.4831 -52.61 -53.4125 -173.5203 69.4031 174.7394 54.6317 -62.445 158.3936 -76.7589 39.5585 -69.7894 55.0581 171.3755 59.9269 -174.47 -54.4725 -57.8948 67.7083 -172.2943 177.1951 -57.2018 62.7956 -55.8039 -177.8916 65.0204 62.9998 -59.0878 -176.1759 -174.4972 63.4151 -53.6729 28.2012 -155.363 -88.4175 88.0183 151.8048 -31.7594 72.6442 -166.2327 -47.6574 -170.9636 -49.8405 68.7348 -50.8806 70.2426 -171.1822 -62.5781 65.0211 -177.6214 170.3998 -62.001 55.3566 52.115 179.7143 -62.9282 -174.2346 -53.7889 66.7373 -50.2652 70.1805 -169.2933 66.7268 -172.8276 -52.3014 83.5061 -40.465 -155.0304 -40.7436 -164.7148 80.7199 -158.4217 77.6072 -36.9582 52.129 171.103 -71.8861 174.325 -66.7009 50.3099 -68.1087 50.8654 167.8762 10.9271 -170.6997 134.7903 -46.8365 -110.2695 68.1038 -4.7481 176.8802 178.7635 0.3918 -176.6946 3.443 -0.2041 179.9335 -178.8 1.2907 -0.3739 179.7168 133.5013 -47.5942 7.4845 -173.611 -108.883 70.0215 179.9977 -0.0182 -0.1351 179.8489 0.1522 -179.8227 -179.9386 0.0865 -179.9696 0.0053 0.0474 -179.9778 177.8794 -1.4939 -0.9762 179.6505 120.609 -0.3367 -121.1113 -59.9555 179.0987 58.3241 -129.5598 112.7503 -8.2405 51.0329 -66.657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.20939999999985 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7.017832 7.776596 7.242138 7.097428 8.491133 5.241887 6.321160 10.595520 9.977428 9.600301 9.385386 9.954647 10.209835 4.827074 4.967249 10.452411 9.276503 10.990733 3.470931 12.203570 1.776525 1.790663 0.000000 9.469912 5.025421 7.351186 7.434551 6.264272 6.233842 6.413076 7.351459 4.800169 6.872197 8.706749 8.780029 4.021630 8.130659 7.270283 8.460687 8.064658 3.321536 2.170874 2.760777 1.107911 7.563914 6.633054 6.414965 6.600420 5.636743 7.328624 4.166277 4.572436 9.552020 8.827908 8.962670 8.967804 8.981154 9.628931 3.566241 4.786493 8.710413 7.207558 8.576549 4.203780 9.790843 2.587151 3.792489 3.075472 0.000000 10.344602 5.190447 7.882434 7.621408 6.253741 6.981356 6.393095 7.899831 5.458667 7.188875 9.328396 8.812964 3.840274 8.871014 7.600737 9.195481 8.611512 3.236491 2.174705 2.883534 1.108609 7.745979 6.337655 7.397739 7.312163 5.503908 7.120643 5.019999 5.312222 10.088284 9.642115 9.528846 8.785260 9.031365 9.747261 3.411160 4.214772 9.567264 7.338342 9.107401 4.148472 10.634996 3.288478 3.873638 2.707940 1.776096 0.000000 8.565373 3.935380 6.359347 6.259967 4.921128 5.546517 4.870980 6.216534 4.017351 5.496710 7.838537 7.455580 2.782388 7.133363 5.868714 7.413582 6.840808 2.740284 2.200210 3.521022 1.102191 6.550950 5.227988 5.912908 6.063691 3.988325 5.697864 3.778925 3.666355 8.553495 8.122530 8.171706 7.571208 7.564845 8.398488 2.021958 3.431549 7.865506 5.681371 7.363199 3.829888 8.858332 3.815407 4.366681 3.868539 1.789309 1.785323 0.000000 0.4962248 0.1735757 0.1558923 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= 257 258 258 258 258 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 16290 NPrTT= 81525 LenC2= 14511 LenP2D= 46002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.21D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 257 257 257 257 258 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -868.518258831810 -868.667970936666 -0.149712104856 -868.953303926866 -0.285332990200 -868.957687417251 -0.004383490385 -868.976659666924 -0.018972249673 -868.977238465848 -0.000578798924 -868.977272229195 -0.000033763347 -868.977278873098 -0.000006643902 -868.977475631670 -0.000196758572 -868.977475989041 -0.000000357371 -868.977476447313 -0.000000458272 -868.977476921095 -0.000000473783 -868.977476943679 -0.000000022584 -868.977476944455 -0.000000000776 -868.977476944592 -0.000000000136 -868.977476944600 -0.000000000009 -868.977476944638 -0.000000000038 -868.977476945 17 8.654647796137e+02 -5.516898220011e+03 2.034295647760e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353272. IVT= 230902 IEndB= 230902 NGot= 939524096 MDV= 327475505 LenX= 327475505 LenY= 327405368 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.35602943e-01 6.10291262e-01 -5.33910482e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022312644 0.000021645 0.026705551 -0.003569389 -0.010372140 0.002868507 0.001299400 -0.004688496 0.003475629 0.004497356 0.002492127 -0.004131434 0.002055791 -0.005612943 0.004054438 -0.003741746 -0.000142581 -0.001926555 0.004857239 -0.003490712 -0.001325545 0.000477179 -0.003647093 -0.000144726 0.009718649 -0.004557554 0.010174907 -0.007237823 -0.000844890 -0.004735933 0.002399256 0.003284626 -0.000835462 0.000767825 0.001843905 0.001264935 -0.007290117 -0.004184895 0.002511966 0.001089047 -0.007261455 0.008168811 -0.002041510 -0.001401022 0.000155357 -0.014607664 -0.010481645 -0.005996134 -0.004235865 0.009261890 -0.014770342 -0.006473849 -0.010828822 0.012992913 0.002396654 0.011853448 -0.012720896 0.005194688 -0.010071206 0.001749679 -0.004219715 0.003227576 -0.003066409 -0.005524773 0.000265176 0.005492472 -0.004657373 -0.002694407 -0.004184189 0.004073435 0.004181912 0.003131179 -0.001422286 -0.006710708 0.000516564 -0.006422813 0.004693392 -0.001810203 0.000335249 -0.002682457 -0.007467073 -0.009097789 0.000271604 -0.001105393 0.005058122 0.013148451 -0.002066796 0.004704109 -0.000816131 -0.003075042 0.001723190 0.003335627 0.005531702 -0.004486739 -0.004962620 0.000082109 -0.004084410 -0.002498705 -0.005651902 0.004806178 0.005492852 -0.002561693 0.003629789 -0.004242079 0.002595709 0.000018192 0.014797116 -0.006201140 0.001986358 -0.004568980 -0.009359559 0.002819479 -0.002612087 0.003754873 -0.003327342 0.001730921 -0.005113199 0.004586789 0.007413162 -0.001927030 0.003702878 -0.007580975 0.003118854 0.008272886 0.013126815 -0.002694845 -0.002088473 0.007452458 0.003879157 -0.000195905 -0.005045768 0.004496271 -0.007863448 0.002114659 -0.002250069 0.001356139 0.009172440 0.002243617 -0.007156010 0.004210780 -0.000879161 0.005606520 -0.001392215 -0.002964466 0.026705551 0.006279708 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -868.991694389623 -868.991706662574 -0.000012272951 -868.991706546898 0.000000115676 -868.991706698450 -0.000000151552 -868.991706700900 -0.000000002450 -868.991706701125 -0.000000000225 -868.991706701219 -0.000000000094 -868.991706701246 -0.000000000027 -868.991706701 8 8.643850351393e+02 -5.484609558188e+03 2.018859943599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353272. IVT= 230902 IEndB= 230902 NGot= 939524096 MDV= 327475505 LenX= 327475505 LenY= 327405368 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.785390 -13.974694 -9.958638 -9.917057 -9.912657 -9.908559 -9.904475 -9.904442 -9.902105 -9.901886 -9.900413 -9.899087 -9.890979 -9.890507 -9.889710 -9.885568 -9.883524 -9.883415 -9.883290 -9.876339 -9.874599 -0.961661 -0.833718 -0.778067 -0.740768 -0.724584 -0.707176 -0.675424 -0.669269 -0.655421 -0.627553 -0.618956 -0.614715 -0.593158 -0.564257 -0.554267 -0.543790 -0.516722 -0.512025 -0.487091 -0.457851 -0.441688 -0.434342 -0.425355 -0.415098 -0.412057 -0.399666 -0.393932 -0.382517 -0.379006 -0.375667 -0.373486 -0.369585 -0.357984 -0.348443 -0.345072 -0.341018 -0.336774 -0.334857 -0.330829 -0.328724 -0.324195 -0.319524 -0.315231 -0.311263 -0.306417 -0.299044 -0.292485 -0.284245 -0.281484 -0.270029 -0.260252 -0.258233 -0.248364 -0.213180 -0.198568 -0.184864 -0.150658 -0.032880 -0.017056 -0.005728 0.037256 0.079893 0.080453 0.092694 0.093262 0.098626 0.105801 0.111520 0.116652 0.118733 0.122214 0.127054 0.131350 0.133665 0.137536 0.140781 0.143759 0.146487 0.147520 0.154252 0.159815 0.163937 0.166099 0.169356 0.172666 0.177755 0.179365 0.186636 0.187972 0.193512 0.198453 0.200699 0.206649 0.208973 0.214788 0.216912 0.219704 0.223644 0.230062 0.238686 0.245735 0.247208 0.251869 0.261851 0.265670 0.267698 0.280918 0.282513 0.289183 0.296690 0.304343 0.308794 0.313730 0.319128 0.325340 0.327607 0.337071 0.340429 0.347611 0.355933 0.358260 0.364467 0.368738 0.373019 0.376169 0.381573 0.387656 0.393343 0.399243 0.406504 0.410693 0.412551 0.417126 0.423687 0.434645 0.435972 0.442531 0.450760 0.454006 0.460158 0.473055 0.481996 0.492513 0.496486 0.500858 0.510765 0.518853 0.524377 0.529324 0.541589 0.554170 0.561764 0.581633 0.588313 0.607536 0.612826 0.630406 0.641274 0.645211 0.671051 0.681318 0.695557 0.714321 0.716700 0.726155 0.727488 0.759972 0.775050 0.797187 0.828290 0.845864 0.860222 0.868738 0.889333 0.900528 0.914373 0.926349 0.938147 0.949536 0.957281 0.967015 0.979308 0.990424 1.000890 1.003862 1.021930 1.038624 1.041760 1.062032 1.065840 1.079780 1.087641 1.096300 1.102688 1.113233 1.116207 1.128623 1.136549 1.140891 1.143562 1.155388 1.162993 1.182193 1.192691 1.201080 1.214467 1.228586 1.265325 1.272256 1.291192 1.303675 1.321732 1.332836 1.367015 1.389042 1.405678 1.460042 1.471618 1.493214 1.593454 1.666641 1.740559 22.336729 22.418895 22.525831 22.572722 22.600853 22.608237 22.609785 22.623786 22.646222 22.652470 22.667702 22.681582 22.701290 22.724251 22.725547 22.741202 22.755004 22.764915 22.818313 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.13231 0.85944 0.94826 0.89999 1.13125 1.11962 1.20186 0.37486 0.32801 0.44518 1.15938 0.83085 0.82581 0.77316 0.93697 1.13744 0.94100 0.09757 0.28570 0.08025 1.17436 0.81387 0.71841 0.55562 0.85876 0.85355 0.86276 -0.01286 -0.00567 -0.01882 1.17433 0.81397 0.71808 0.61142 0.87452 0.87426 0.86643 0.01632 0.09456 0.03468 1.17438 0.81398 0.72470 0.62137 0.84910 0.87436 0.85714 0.10086 0.08317 0.08838 1.17431 0.81406 0.72331 0.65222 0.86866 0.90754 0.87764 0.10559 0.17534 0.17289 1.17423 0.81411 0.71691 0.68522 0.88642 0.90126 0.89570 0.15718 0.17622 0.20417 1.17440 0.81370 0.74945 0.46346 0.85031 0.85779 0.86868 0.02801 0.01986 -0.14218 1.17430 0.81415 0.72802 0.65200 0.91170 0.88547 0.84145 0.13069 0.16004 0.09806 1.17435 0.81384 0.74736 0.43696 0.85047 0.87232 0.87132 0.06665 -0.04464 -0.07067 1.17424 0.81423 0.72308 0.73176 0.90601 0.89811 0.90514 0.21414 0.21033 0.21989 1.17422 0.81428 0.72017 0.73044 0.90320 0.91459 0.89617 0.20549 0.23916 0.20405 1.17431 0.81413 0.73256 0.65158 0.83497 0.91546 0.89260 0.06952 0.18887 0.14946 1.17428 0.81397 0.74405 0.57226 0.87438 0.87165 0.90181 0.21158 0.12735 0.25342 1.17437 0.81401 0.74965 0.55538 0.85474 0.87745 0.88551 0.14030 0.11570 0.20698 1.17446 0.81395 0.77240 0.33591 0.77697 0.88994 0.86153 0.08013 0.01651 0.00905 1.17431 0.81412 0.74100 0.55727 0.87652 0.88764 0.87418 0.18958 0.19803 0.11414 1.17444 0.81401 0.75036 0.50502 0.85519 0.91790 0.81332 0.12379 0.15004 0.23042 1.17449 0.81411 0.75638 0.37734 0.85983 0.88785 0.79180 -0.00345 -0.14729 0.10368 1.17423 0.81431 0.72563 0.72539 0.89056 0.92642 0.90229 0.17648 0.25433 0.19821 1.17421 0.81430 0.72362 0.72818 0.92672 0.88108 0.91687 0.24234 0.17365 0.21328 0.51533 0.27212 0.51966 0.26657 0.51324 0.28895 0.51314 0.27351 0.51358 0.25700 0.51156 0.25313 0.51515 0.25951 0.51292 0.28380 0.51181 0.25524 0.51298 0.27560 0.51114 0.27066 0.51095 0.27995 0.51178 0.24931 0.51297 0.25813 0.51458 0.30474 0.51258 0.27896 0.51364 0.22866 0.51698 0.25102 0.51382 0.26844 0.51415 0.24870 0.48603 0.16244 0.50790 0.27563 0.51156 0.25703 0.50759 0.27768 0.50815 0.27506 0.50703 0.27076 0.51274 0.25923 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 O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.440787 -0.068135 0.200012 -0.078567 -0.187436 -0.471549 -0.611409 0.316524 -0.395892 0.282054 -0.796905 -0.801782 -0.423459 -0.544775 -0.374100 0.269163 -0.426792 -0.334506 0.385257 -0.787861 -0.794264 0.212555 0.213768 0.197809 0.213358 0.229416 0.235310 0.225341 0.203282 0.232953 0.211417 0.218196 0.209108 0.238906 0.228899 0.180679 0.208464 0.257700 0.231993 0.217734 0.237145 0.351525 0.216464 0.231414 0.214735 0.216793 0.222215 0.228031 0.00000 -2.64887287e-01 5.88018269e-01 -5.31319980e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6733 1.4946 -1.3505 2.1239 -125.4450 -118.9229 -126.5525 3.3943 -4.3435 -3.7484 -1.8049 4.7172 -2.9124 3.3943 -4.3435 -3.7484 6.2922 39.0018 0.1834 49.4946 64.4929 -7.9862 -1.5367 -0.8511 -4.5329 -13.9726 -6835.5751 -1908.1810 -1129.9695 220.7773 -91.6603 231.9506 1.1947 37.2992 7.5266 -1253.0514 -1423.9320 -520.0327 -43.2306 -7.6933 3.1702 0 -868.9917067 3.56E-9 2.313E-5 -1.3418827,3.5071581,-2.1652754,2.5235454,-3.2292611,-2.7868767 C01 [X(C19H27N1O1)] -0.2648873 0.5880183 -0.53132 @ 0.000061268 0.000034593 0.000005327 0.000008176 -0.000014455 -0.000019991 0.000033879 0.000009311 -0.000048941 -0.000021380 0.000016158 0.000014974 -0.000008804 -0.000020375 0.000016380 -0.000017007 0.000021411 0.000005629 -0.000024705 -0.000018920 0.000001506 -0.000001710 -0.000034568 0.000037494 0.000028786 0.000018345 -0.000003398 0.000019947 0.000042493 -0.000027831 -0.000004260 0.000006693 -0.000009579 -0.000009744 0.000005504 0.000002733 0.000012427 0.000021825 -0.000009133 -0.000006430 -0.000003858 -0.000028925 -0.000055212 -0.000021717 -0.000047209 -0.000076889 -0.000013900 -0.000094643 0.000053365 0.000004459 0.000042043 -0.000019639 -0.000006284 0.000014787 0.000006626 -0.000056566 0.000025159 -0.000040126 0.000034571 0.000062741 -0.000002486 -0.000018930 0.000056555 0.000011651 -0.000001310 -0.000000134 -0.000003041 -0.000002893 0.000010234 0.000014404 0.000001461 0.000000112 0.000017068 0.000007495 0.000006563 -0.000014298 -0.000003983 -0.000000590 -0.000010545 0.000003849 -0.000006922 0.000008868 -0.000003091 0.000020976 -0.000012820 -0.000007099 -0.000010167 0.000013947 0.000000928 -0.000014968 0.000021189 0.000011769 -0.000013477 0.000018414 0.000005687 -0.000008000 -0.000005972 -0.000005732 -0.000005475 -0.000004526 -0.000005000 -0.000012978 0.000004634 -0.000001986 -0.000007786 -0.000006856 -0.000000641 0.000035441 -0.000020804 0.000025076 0.000007852 0.000011544 0.000011398 -0.000015572 -0.000010436 -0.000002670 -0.000009644 -0.000021812 0.000003296 -0.000037345 0.000002360 0.000002599 0.000028581 -0.000004190 0.000003938 -0.000034173 0.000030360 -0.000014023 0.000017149 0.000000718 -0.000012519 0.000029498 0.000020173 -0.000017686 0.000030786 0.000004094 -0.000003856 -0.000001650 -0.000005993 0.000001284 -0.000000505 0.000005788 -0.000002079 -0.000003485 258.20939999999985 AuxInfo=1/0/N:20,21,12,11,15,17,18,6,13,9,7,14,19,4,10,16,8,5,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,12.3,13.3,15.3,16.3,17.3/rA:48ONCCCCCC3CC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s3;s2s6;s7s8;s3;s4;s2;s8;s10;s1s14;s15s16;s13;s18;s19;s19;s4;s5;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s17;s18;s1;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000066387 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H27NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.20939999999985 0 1 AuxInfo=1/0/N:20,21,12,11,15,17,18,6,13,9,7,14,19,4,10,16,8,5,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,12.3,13.3,15.3,16.3,17.3/rA:48ONCCCCCC3CC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s3;s2s6;s7s8;s3;s4;s2;s8;s10;s1s14;s15s16;s13;s18;s19;s19;s4;s5;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s17;s18;s1;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22265.inp" -scrdir="/scratch/" chk=000066387-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000066387 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000147 0.000039 0.029888 0.008386 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.252824e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1732.3729063667 264 612 264 78 78 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.20939999999985 AuxInfo=1/0/N:20,21,12,11,15,17,18,6,13,9,7,14,19,4,10,16,8,5,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,12.3,13.3,15.3,16.3,17.3/rA:48ONCCCCCC3CC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s3;s2s6;s7s8;s3;s4;s2;s8;s10;s1s14;s15s16;s13;s18;s19;s19;s4;s5;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s17;s18;s1;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.035136 0.000000 4.966506 2.959114 0.000000 6.205876 2.484044 1.564977 0.000000 6.595956 1.491364 2.531347 1.550000 0.000000 5.567009 2.488593 1.569247 2.515184 2.919410 0.000000 5.771733 2.578293 3.026734 2.542554 1.558981 3.648015 0.000000 3.717051 3.550267 1.542827 2.548520 2.953425 2.528502 2.587340 0.000000 6.146915 1.483692 2.595053 2.960087 2.492372 1.538871 3.132822 3.063896 0.000000 4.245404 3.368406 2.580491 2.893000 2.596281 3.361495 1.526769 1.428624 3.246414 0.000000 5.115561 4.352648 1.549661 2.556313 3.910274 2.525627 4.450521 2.572537 3.922013 3.855399 0.000000 6.440386 3.857527 2.611495 1.544634 2.562309 3.934911 3.042159 3.161203 4.445622 3.358945 3.061120 0.000000 7.981301 1.485078 4.386887 3.832483 2.494426 3.829863 3.149949 4.719582 2.474896 4.185534 5.824852 5.028878 0.000000 2.401392 4.841925 2.568578 3.840000 4.366504 3.347536 3.869297 1.415595 4.076049 2.450113 2.952869 4.271020 5.975204 0.000000 3.743015 4.583480 3.870970 4.290829 3.897146 4.566020 2.534203 2.450338 4.348846 1.415830 4.986906 4.553528 5.140672 2.799465 0.000000 1.410967 5.747884 3.871730 4.979019 5.240233 4.561219 4.361959 2.460339 4.997667 2.836208 4.341516 5.263698 6.669418 1.409422 2.426437 0.000000 2.481177 5.653759 4.398250 5.175595 5.064448 5.079707 3.850382 2.856691 5.125653 2.472091 5.207831 5.395003 6.321559 2.450069 1.409545 1.414095 0.000000 9.012968 2.483729 5.330365 4.903052 3.799184 4.401594 4.625552 5.859181 3.067258 5.523509 6.634111 6.223057 1.515822 7.024244 6.474300 7.784000 7.551701 0.000000 9.618302 3.681172 6.409847 6.153886 5.009551 5.341921 5.609220 6.785432 3.932937 6.392543 7.727133 7.496746 2.591429 7.829865 7.158662 8.456373 8.161707 1.364481 0.000000 10.842073 4.890765 7.509317 7.281253 6.284109 6.294475 7.039919 8.044540 5.046912 7.791721 8.691768 8.666850 3.963650 9.043912 8.605295 9.743012 9.551155 2.507564 1.521050 0.000000 9.424969 4.371178 6.945076 6.818388 5.538422 5.964278 5.728858 6.989703 4.455641 6.397925 8.362747 8.094229 3.171846 7.920199 6.877301 8.301530 7.828156 2.558596 1.519887 2.557273 0.000000 7.082564 2.616011 2.164236 1.109238 2.145170 2.645088 3.480860 3.481205 3.174667 3.943920 2.775597 2.169037 3.960362 4.685411 5.355546 5.921878 6.215653 4.755150 6.059859 7.010149 6.947227 0.000000 7.592686 2.088160 3.490276 2.170077 1.108758 3.898373 2.171159 3.974409 3.405881 3.490041 4.714516 2.748389 2.639179 5.388454 4.684985 6.221341 5.940786 3.896972 5.161521 6.387256 5.775178 2.470984 0.000000 5.038504 3.436910 2.201038 3.488304 3.910236 1.107369 4.374532 2.751527 2.171838 3.752412 2.782055 4.783748 4.637920 3.097416 4.731445 4.241835 4.956249 5.095358 5.842718 6.725092 6.327246 3.681056 4.940897 0.000000 6.513769 2.798440 2.182938 2.757432 3.351259 1.108160 4.409964 3.479699 2.169866 4.335013 2.678286 4.167100 4.133567 4.282177 5.609291 5.572121 6.150516 4.446525 5.449873 6.198060 6.316269 2.418597 4.134395 1.790110 0.000000 6.234864 2.714997 3.898950 3.489990 2.195094 4.184598 1.108123 3.378990 3.279751 2.169408 5.397416 4.109002 2.748603 4.547533 2.746349 4.842249 4.114360 4.222814 5.021924 6.516171 4.921683 4.303686 2.623059 4.840788 4.970870 0.000000 6.199126 3.461304 3.689746 2.940391 2.178176 4.572056 1.109814 3.230430 4.191012 2.156382 4.930375 2.869598 3.932875 4.428187 2.873258 4.813159 4.189260 5.437039 6.456943 7.887965 6.568632 3.885828 2.341745 5.330311 5.253135 1.765266 0.000000 6.911745 2.104530 3.540301 3.905391 3.420781 2.177033 4.147687 4.094904 1.105833 4.307395 4.691221 5.432009 2.660528 4.968917 5.314815 5.861610 6.024990 2.660185 3.305116 4.212551 3.966725 3.890864 4.183068 2.549395 2.443936 4.131016 5.204966 0.000000 5.485817 2.164943 2.944881 3.498758 2.863860 2.186922 2.910635 2.817305 1.118537 2.748687 4.341987 4.823609 2.789063 3.673989 3.576793 4.328847 4.300597 3.553266 4.180755 5.426326 4.310337 3.988102 3.841482 2.449731 3.090707 2.862746 4.019463 1.785295 0.000000 4.945691 5.068706 2.214637 2.931267 4.335570 3.507263 4.653811 2.787967 4.784553 3.978676 1.103980 2.860104 6.508549 2.993101 4.971972 4.241896 5.104885 7.461771 8.589688 9.629229 9.159289 3.321837 5.048998 3.753687 3.743734 5.687404 4.913157 5.651051 5.081000 0.000000 4.738096 4.937520 2.210029 3.519912 4.720571 2.698593 5.156173 2.931367 4.190253 4.339349 1.105383 4.137377 6.377248 2.856422 5.312220 4.208850 5.286605 7.065847 8.038907 8.935485 8.619282 3.708718 5.620107 2.500267 2.885419 6.011048 5.746804 4.820247 4.512768 1.786237 0.000000 6.211070 4.474895 2.187185 2.695283 4.138428 2.828450 4.998232 3.517782 4.216314 4.681116 1.106335 3.216624 5.954601 4.044024 5.919022 5.438925 6.257525 6.612732 7.766449 8.600759 8.582901 2.462635 4.776432 3.248572 2.527891 5.936942 5.445233 4.847705 4.868775 1.791139 1.779201 0.000000 7.423396 4.082389 3.560797 2.191763 2.742093 4.706681 3.308319 4.101473 4.978481 4.019102 4.096369 1.106758 5.035500 5.288811 5.159606 6.197148 6.154771 6.231087 7.537399 8.692639 8.176548 2.555912 2.464417 5.654173 4.844498 4.250725 2.897987 5.908776 5.403487 3.925444 5.186903 4.091435 0.000000 5.746136 4.310322 2.852176 2.211879 2.924270 4.309458 2.803257 2.828397 4.759902 2.840842 3.362396 1.105090 5.394614 3.796342 3.809435 4.570289 4.588563 6.718300 7.913941 9.187584 8.321339 3.105023 3.236468 5.014515 4.774926 3.886638 2.451058 5.827662 4.888411 2.944446 4.328344 3.821753 1.789115 0.000000 6.667015 4.656237 2.936343 2.199177 3.519479 4.290851 4.089454 3.677917 5.095499 4.188653 2.793509 1.104071 5.929181 4.557311 5.347846 5.645359 5.997322 7.007108 8.300137 9.379929 8.987953 2.472181 3.715603 5.047375 4.350885 5.170827 3.945236 6.022647 5.558286 2.394058 3.872559 2.758676 1.781111 1.783055 0.000000 7.602087 2.174108 4.708003 4.357472 2.935155 4.203383 3.018872 4.680932 2.743310 3.923591 6.227796 5.475163 1.117849 5.829052 4.610350 6.302037 5.782341 2.174595 2.752262 4.262993 2.747042 4.713532 3.225550 4.845130 4.739205 2.285216 3.839962 2.985800 2.589721 6.854116 6.703054 6.534354 5.550491 5.628839 6.444867 0.000000 8.607783 2.095314 4.867218 3.975104 2.560738 4.583137 3.236650 5.220831 3.399059 4.551225 6.267817 4.919766 1.110629 6.562294 5.502068 7.242647 6.795248 2.148599 3.219934 4.495512 3.801416 4.076287 2.228661 5.497988 4.810453 2.856821 3.734202 3.696099 3.732795 6.836377 6.961606 6.329814 4.685371 5.318420 5.863209 1.783946 0.000000 2.568298 5.386738 2.793000 4.229571 5.016606 3.457911 4.772978 2.191836 4.500727 3.453282 2.623431 4.671861 6.631801 1.093467 3.892315 2.147709 3.423157 7.547899 8.364124 9.467146 8.566528 4.897301 6.038149 3.007886 4.219903 5.502645 5.340050 5.280201 4.269601 2.689487 2.177877 3.690014 5.755257 4.341112 4.720038 6.597327 7.263822 0.000000 4.639356 4.932066 4.747967 4.910688 4.235079 5.376157 2.709537 3.441815 4.908111 2.170464 5.955622 5.096518 5.202232 3.896891 1.097427 3.419966 2.166054 6.578859 7.182028 8.677343 6.747607 5.965300 4.841142 5.628426 6.393960 2.581741 2.841274 5.824070 4.098283 5.930146 6.352637 6.828232 5.509276 4.337602 5.994149 4.532545 5.434010 4.989698 0.000000 2.754461 6.611737 5.496010 6.237736 6.038353 6.132351 4.717781 3.954570 6.089962 3.464196 6.273717 6.385391 7.145138 3.449284 2.183668 2.190825 1.097894 8.369203 8.877366 10.281045 8.386864 7.290329 6.861606 5.954002 7.215083 4.831565 4.958259 6.937838 5.184522 6.119438 6.305354 7.335253 7.091048 5.513206 6.994567 6.492815 7.597867 4.329653 2.501021 0.000000 9.481788 2.701935 5.372850 4.847392 3.989135 4.418683 5.107370 6.167675 3.359526 6.017731 6.511421 6.168550 2.197752 7.358186 7.114993 8.270052 8.174488 1.100309 2.122412 2.685338 3.537342 4.453441 3.985772 5.184298 4.190121 4.904851 5.865980 2.894531 4.113094 7.377121 6.973137 6.308285 6.136366 6.823217 6.831866 3.115260 2.595231 7.766642 7.315450 9.065219 0.000000 0.989155 7.666887 5.798132 6.952207 7.206070 6.388089 6.219892 4.442210 6.817750 4.719891 6.048711 7.130785 8.495134 3.240353 3.935038 1.987901 2.540142 9.561129 10.095028 11.357037 9.765740 7.882211 8.170676 5.878848 7.378029 6.573779 6.583514 7.575762 6.051357 5.842185 5.715711 7.150748 8.058429 6.349998 7.423941 8.007569 9.099466 3.540067 4.660713 2.391995 10.110257 0.000000 10.797766 5.408382 7.785698 7.770397 6.860996 6.443451 7.549040 8.272720 5.263534 8.116533 8.911027 9.224106 4.628731 9.137169 8.865093 9.799110 9.682214 3.243097 2.180167 1.108535 2.836797 7.524340 7.111228 6.697620 6.371518 7.030793 8.478028 4.304376 5.560932 9.894639 9.020083 8.863063 9.363214 9.707716 9.900144 4.805580 5.324069 9.495773 8.997401 10.381149 3.457747 11.303349 0.000000 11.126384 4.869215 7.408364 7.097773 6.253216 6.193866 7.222497 8.142384 5.117368 8.015519 8.471810 8.473870 4.142120 9.185839 8.970005 10.019273 9.931412 2.629507 2.185895 1.103630 3.514960 6.666223 6.288556 6.696840 5.908249 6.842915 8.039850 4.274314 5.703239 9.429553 8.748628 8.243710 8.466762 9.110625 9.098260 4.697081 4.587590 9.528288 9.121507 10.740075 2.332386 11.716230 1.791951 0.000000 11.735472 5.718635 8.460817 8.131324 7.030834 7.314607 7.715589 8.939591 6.008694 8.566336 9.689854 9.451046 4.613912 9.972016 9.313913 10.608964 10.313089 3.245793 2.180013 1.108664 2.824184 7.879437 7.017832 7.776595 7.242137 7.097429 8.491133 5.241887 6.321160 10.595520 9.977427 9.600300 9.385385 9.954646 10.209835 4.827074 4.967249 10.452412 9.276503 10.990733 3.470931 12.203569 1.776525 1.790663 0.000000 9.469911 5.025420 7.351185 7.434551 6.264272 6.233842 6.413076 7.351459 4.800170 6.872197 8.706748 8.780028 4.021629 8.130659 7.270283 8.460687 8.064657 3.321536 2.170874 2.760777 1.107911 7.563914 6.633053 6.414964 6.600420 5.636742 7.328624 4.166277 4.572436 9.552020 8.827907 8.962669 8.967804 8.981154 9.628931 3.566241 4.786492 8.710413 7.207558 8.576549 4.203779 9.790843 2.587151 3.792489 3.075472 0.000000 10.344602 5.190448 7.882434 7.621408 6.253742 6.981357 6.393095 7.899831 5.458668 7.188875 9.328396 8.812965 3.840274 8.871015 7.600737 9.195482 8.611512 3.236491 2.174706 2.883534 1.108610 7.745979 6.337656 7.397739 7.312164 5.503909 7.120644 5.020000 5.312223 10.088285 9.642115 9.528847 8.785260 9.031366 9.747261 3.411160 4.214772 9.567265 7.338342 9.107401 4.148473 10.634996 3.288478 3.873639 2.707941 1.776096 0.000000 8.565373 3.935380 6.359346 6.259966 4.921128 5.546517 4.870980 6.216534 4.017351 5.496710 7.838537 7.455580 2.782387 7.133362 5.868714 7.413581 6.840808 2.740284 2.200210 3.521022 1.102191 6.550950 5.227988 5.912907 6.063691 3.988325 5.697864 3.778925 3.666356 8.553495 8.122530 8.171705 7.571208 7.564844 8.398488 2.021958 3.431548 7.865506 5.681371 7.363199 3.829888 8.858332 3.815407 4.366680 3.868539 1.789309 1.785323 0.000000 C19H27NO 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 0 258.20939999999985 AuxInfo=1/0/N:20,21,12,11,15,17,18,6,13,9,7,14,19,4,10,16,8,5,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,12.3,13.3,15.3,16.3,17.3/rA:48ONCCCCCC3CC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s3;s2s6;s7s8;s3;s4;s2;s8;s10;s1s14;s15s16;s13;s18;s19;s19;s4;s5;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s17;s18;s1;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4962249 0.1735758 0.1558923 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= 16290 NPrTT= 81525 LenC2= 14511 LenP2D= 46002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.21D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 257 257 257 258 258 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -868.558603664423 -868.692942941521 -0.134339277098 -868.964045650487 -0.271102708967 -868.973278214772 -0.009232564285 -868.990626751927 -0.017348537154 -868.991311113859 -0.000684361932 -868.991346593891 -0.000035480033 -868.991355814539 -0.000009220647 -868.991677000350 -0.000321185812 -868.991680919032 -0.000003918681 -868.991678922480 0.000001996551 -868.991682133891 -0.000003211411 -868.991682182078 -0.000000048187 -868.991682183049 -0.000000000971 -868.991682183335 -0.000000000286 -868.991682183367 -0.000000000032 -868.991682183423 -0.000000000056 -868.991682183 17 8.643851865995e+02 -5.484609829506e+03 2.018860054357e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231346 IEndB= 231346 NGot= 402653184 MDV= 402508439 LenX= 402508439 LenY= 402438302 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652436 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 2.92D+02 7.61D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 6.62D+01 2.39D+00. 144 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 1.61D-01 3.40D-02. 144 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 4.33D-05 3.94D-04. 67 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 5.58D-09 5.80D-06. 5 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 1.01D-12 2.11D-07. 2 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 1.55D-15 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 650 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.213 -8.325 208.097 -6.509 -7.194 182.275 371.325 -23.849 372.091 -32.880 -18.845 343.255 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8123.600S 2017-05-30T23:56:36.000+02:00 -18.78539 -13.97470 -9.95863 -9.91706 -9.91266 -9.90855 -9.90448 -9.90444 -9.90210 -9.90189 -9.90041 -9.89908 -9.89098 -9.89050 -9.88971 -9.88557 -9.88353 -9.88341 -9.88329 -9.87634 -9.87460 -0.96166 -0.83372 -0.77806 -0.74076 -0.72458 -0.70718 -0.67542 -0.66927 -0.65542 -0.62755 -0.61896 -0.61471 -0.59316 -0.56426 -0.55427 -0.54379 -0.51672 -0.51202 -0.48709 -0.45785 -0.44169 -0.43434 -0.42535 -0.41510 -0.41206 -0.39967 -0.39393 -0.38252 -0.37901 -0.37567 -0.37349 -0.36958 -0.35798 -0.34844 -0.34507 -0.34102 -0.33677 -0.33486 -0.33083 -0.32872 -0.32419 -0.31952 -0.31523 -0.31126 -0.30642 -0.29904 -0.29249 -0.28425 -0.28148 -0.27003 -0.26025 -0.25823 -0.24836 -0.21318 -0.19857 -0.18486 -0.15066 -0.03288 -0.01705 -0.00573 0.03726 0.07990 0.08045 0.09270 0.09326 0.09863 0.10580 0.11152 0.11665 0.11873 0.12222 0.12705 0.13135 0.13366 0.13753 0.14078 0.14376 0.14649 0.14752 0.15425 0.15982 0.16394 0.16610 0.16936 0.17267 0.17776 0.17937 0.18664 0.18797 0.19351 0.19846 0.20070 0.20665 0.20897 0.21479 0.21691 0.21970 0.22365 0.23006 0.23869 0.24574 0.24721 0.25187 0.26186 0.26567 0.26770 0.28092 0.28251 0.28918 0.29670 0.30435 0.30880 0.31373 0.31913 0.32534 0.32761 0.33707 0.34043 0.34761 0.35594 0.35826 0.36447 0.36874 0.37302 0.37617 0.38159 0.38766 0.39335 0.39925 0.40650 0.41069 0.41255 0.41714 0.42369 0.43464 0.43597 0.44253 0.45077 0.45401 0.46016 0.47306 0.48201 0.49252 0.49649 0.50087 0.51076 0.51885 0.52438 0.52932 0.54159 0.55417 0.56177 0.58164 0.58832 0.60754 0.61283 0.63041 0.64127 0.64522 0.67106 0.68132 0.69555 0.71433 0.71670 0.72617 0.72750 0.75996 0.77505 0.79718 0.82830 0.84587 0.86023 0.86874 0.88934 0.90053 0.91438 0.92635 0.93815 0.94954 0.95728 0.96701 0.97931 0.99042 1.00089 1.00386 1.02193 1.03863 1.04177 1.06204 1.06584 1.07978 1.08764 1.09630 1.10269 1.11323 1.11621 1.12863 1.13655 1.14089 1.14357 1.15540 1.16300 1.18219 1.19269 1.20108 1.21447 1.22858 1.26533 1.27226 1.29119 1.30367 1.32173 1.33284 1.36701 1.38905 1.40568 1.46004 1.47161 1.49321 1.59345 1.66663 1.74056 22.33673 22.41889 22.52583 22.57273 22.60085 22.60824 22.60979 22.62379 22.64622 22.65247 22.66770 22.68158 22.70129 22.72426 22.72555 22.74120 22.75500 22.76492 22.81832 31.58733 41.52818 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 O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.440797 -0.068127 0.200096 -0.078675 -0.187350 -0.471478 -0.611526 0.316575 -0.395998 0.282095 -0.796876 -0.801755 -0.423506 -0.544708 -0.374154 0.269207 -0.426841 -0.334506 0.385243 -0.787857 -0.794255 0.212546 0.213760 0.197803 0.213345 0.229417 0.235320 0.225342 0.203303 0.232933 0.211410 0.218181 0.209112 0.238904 0.228889 0.180693 0.208489 0.257703 0.231985 0.217732 0.237150 0.351522 0.216468 0.231415 0.214738 0.216793 0.222212 0.228028 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 O N C C C C C C C C C C C C C C C C C C C -0.089274 -0.068127 0.200096 0.133871 0.026410 -0.060330 -0.146789 0.316575 0.032646 0.282095 -0.134351 -0.124850 -0.034324 -0.287005 -0.142169 0.269207 -0.209109 -0.097356 0.385243 -0.125236 -0.127222 0.00000 -2.67538834e-01 -5.94058899e-01 5.23348334e-01 2.47212834e+02 -8.32484823e+00 2.08096838e+02 -6.50889879e+00 -7.19353649e+00 1.82275236e+02 -21.4366 -4.5297 -0.0007 -0.0006 -0.0004 16.8560 26.6491 33.6124 57.6606 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.3871 33.4830 57.3111 62.9177 97.2907 121.4734 130.8678 162.9031 173.7001 200.5044 205.8521 218.2495 236.0110 251.6220 261.0956 273.6479 290.9464 294.5561 306.5295 331.1922 336.7601 344.4952 369.0499 386.8871 402.7277 430.5842 439.6297 455.8459 467.8826 481.4682 495.0998 500.5561 526.3875 556.4752 591.6548 631.4597 682.1738 690.5263 727.3744 743.7030 780.9454 783.7303 792.8674 805.3412 837.9179 859.6907 878.8667 886.6850 910.6687 920.7833 932.0605 947.2470 959.5226 963.6044 996.0247 998.8339 1015.1404 1019.1875 1024.4833 1040.7086 1064.1067 1076.3510 1082.7874 1100.8835 1117.8968 1126.4576 1133.3147 1144.0745 1150.6945 1154.5041 1168.9467 1183.4708 1191.0222 1201.7467 1214.1712 1233.5341 1240.0434 1251.6029 1257.2206 1279.1291 1292.6510 1310.5087 1322.4243 1324.9516 1344.1443 1350.0922 1356.4399 1364.4269 1380.0169 1383.1088 1384.2475 1389.5732 1392.3362 1399.2753 1435.1505 1450.3630 1455.8709 1458.1278 1459.3374 1468.3307 1468.4068 1473.2132 1475.6347 1480.8750 1484.8420 1487.8103 1490.6859 1500.0074 1584.7051 1626.9721 1694.4304 2863.7599 2870.4394 2957.5268 2960.6065 2963.2802 2971.0741 2975.0004 2975.8767 2978.3315 2979.9960 2990.4262 3007.5987 3023.4374 3028.2022 3032.1633 3040.0472 3063.6046 3063.7168 3079.2853 3080.7123 3083.8954 3089.3362 3092.5638 3106.0969 3130.0494 3164.2445 3582.4182 4.2490 2.9165 3.0799 4.4435 3.6152 1.4035 1.7723 2.2057 1.4878 2.9880 2.5906 1.9059 1.7886 2.3194 1.6613 2.5825 2.3065 1.9362 1.7948 2.3789 1.1764 2.9120 2.7230 2.7019 3.5052 3.1050 3.5554 2.4910 3.4530 2.8674 3.9553 3.4315 3.1261 2.9196 3.1591 3.3480 5.6340 4.1796 3.4884 2.8923 2.7767 2.0974 1.4937 2.4929 2.0848 1.6284 2.0155 1.7894 2.3566 1.7084 1.7451 1.3815 1.7860 2.0435 1.4908 1.4527 1.6553 1.4967 2.1833 2.1381 2.1830 2.4482 1.6732 2.6637 2.0335 2.2591 2.4186 1.3769 1.5804 1.8530 1.9230 1.7404 1.4448 1.8336 2.5582 1.5683 1.4868 2.4373 1.6545 1.4946 1.6791 1.4161 1.4118 1.4511 1.6856 1.4929 1.3749 1.4054 5.2125 1.3535 1.3162 1.2742 1.2226 1.2167 2.3161 1.1733 1.0561 1.0765 1.1277 1.0674 1.0594 1.0450 1.0838 1.1306 1.0986 1.0787 1.8521 1.1627 7.0142 6.4474 6.5223 1.0705 1.0676 1.0375 1.0652 1.0384 1.0876 1.0441 1.0457 1.0466 1.0778 1.0832 1.0977 1.0870 1.0969 1.0963 1.1026 1.0985 1.0982 1.0994 1.0979 1.0987 1.0949 1.0909 1.0865 1.0969 1.0904 1.0660 0.0017 0.0019 0.0060 0.0104 0.0202 0.0122 0.0179 0.0345 0.0264 0.0708 0.0647 0.0535 0.0587 0.0865 0.0667 0.1139 0.1150 0.0990 0.0994 0.1537 0.0786 0.2036 0.2185 0.2383 0.3350 0.3392 0.4049 0.3050 0.4454 0.3916 0.5712 0.5066 0.5104 0.5327 0.6516 0.7865 1.5447 1.1742 1.0874 0.9425 0.9978 0.7590 0.5532 0.9526 0.8624 0.7091 0.9172 0.8289 1.1515 0.8534 0.8932 0.7304 0.9688 1.1179 0.8714 0.8539 1.0050 0.9160 1.3501 1.3644 1.4564 1.6711 1.1558 1.9020 1.4973 1.6889 1.8303 1.0619 1.2329 1.4551 1.5482 1.4362 1.2076 1.5602 2.2220 1.4060 1.3470 2.2495 1.5408 1.4408 1.6530 1.4329 1.4547 1.5009 1.7943 1.6033 1.4905 1.5416 5.8488 1.5255 1.4859 1.4496 1.3965 1.4036 2.8106 1.4541 1.3188 1.3485 1.4150 1.3559 1.3459 1.3362 1.3904 1.4608 1.4270 1.4068 2.4249 1.5413 10.3783 10.0553 11.0332 5.1728 5.1829 5.3468 5.5011 5.3724 5.6564 5.4447 5.4564 5.4699 5.6393 5.7073 5.8503 5.8543 5.9262 5.9384 6.0037 6.0747 6.0733 6.1417 6.1395 6.1566 6.1566 6.1469 6.1761 6.3315 6.4325 8.0603 0.0604 0.0671 0.0526 0.1078 0.8392 1.0468 1.4826 0.3889 1.3104 1.7384 0.1377 2.1508 2.4010 0.2967 1.2257 1.8065 0.0120 1.8330 1.1386 3.9095 134.0017 1.3475 4.3795 2.4512 3.5143 4.4526 3.4671 4.1440 8.2974 3.1913 2.6617 1.9625 2.8623 2.5439 3.0090 2.7524 0.3176 9.7160 2.6785 9.8957 5.0638 8.1918 33.5208 8.9243 9.1926 14.1509 1.8520 18.3201 32.8701 14.2511 6.9214 0.6126 4.4383 7.2371 5.4366 5.1753 14.3156 7.1329 2.2363 16.8586 7.1712 57.0898 5.6675 29.3108 2.0972 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