Gaussian 09 GINC-KIMIK2132 CBGUSER 000071851 EM64L-G09RevD.01 8-Jun-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 234.18799999999987 0 1 AuxInfo=1/0/N:18,19,9,10,16,17,11,7,12,15,13,14,6,8,4,5,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,14.3/rA:50ONCCCCCC3CCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s4;s5;s3;s3;s7s8;s8;s1s12;s1;s2s14;s2;s2;s16;s17;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1147.inp" -scrdir="/scratch/" chk=000071851.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000071851 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 14 15 16 17 4 5 9 10 6 7 20 6 8 21 22 23 11 24 25 11 12 26 27 28 29 30 31 32 13 33 34 35 36 15 37 38 39 40 18 41 42 19 43 44 45 46 47 48 49 50 1.4217 1.421 1.4553 1.465 1.465 1.5628 1.567 1.5155 1.5216 1.5629 1.539 1.0948 1.567 1.502 1.0937 1.0939 1.0965 1.5108 1.0956 1.0952 1.3463 1.4906 1.091 1.0967 1.0963 1.0923 1.0966 1.0965 1.085 1.5238 1.0973 1.0962 1.0968 1.0957 1.5204 1.0969 1.0928 1.0954 1.0984 1.5194 1.0948 1.0972 1.5193 1.0929 1.0971 1.0944 1.0954 1.096 1.0961 1.0954 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 15 15 16 4 4 4 5 5 9 3 3 3 6 6 7 3 3 3 6 6 8 4 4 4 5 5 22 4 4 4 11 11 24 5 5 11 3 3 3 26 26 27 3 3 3 29 29 30 7 7 8 8 8 8 13 13 33 1 1 1 12 12 35 1 1 1 15 15 37 2 2 2 14 14 39 2 2 2 18 18 41 2 2 2 19 19 43 16 16 16 45 45 46 17 17 17 48 48 49 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 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 14 16 17 17 5 9 10 9 10 10 6 7 20 7 20 20 6 8 21 8 21 21 5 22 23 22 23 23 11 24 25 24 25 25 11 12 12 26 27 28 27 28 28 29 30 31 30 31 31 8 32 32 13 33 34 33 34 34 12 35 36 35 36 36 15 37 38 37 38 38 14 39 40 39 40 40 18 41 42 41 42 42 19 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 111.523 110.7145 110.7247 110.1727 84.5463 117.2278 114.3076 117.4788 114.2023 107.8913 84.9991 113.014 115.872 113.028 114.9508 112.371 84.7198 112.3138 116.2122 112.2992 113.8971 114.1083 84.5413 116.9264 115.6516 116.7318 116.1079 106.2687 109.3265 109.8384 110.6282 109.2528 110.1317 107.6362 115.6169 119.3042 125.0788 115.9053 110.4573 110.5466 106.0238 106.382 107.0524 115.0943 110.591 110.6214 106.3736 106.3888 107.3772 120.7379 118.2187 121.0433 112.4533 109.7575 109.1736 108.8596 109.4042 107.0448 109.646 109.1837 109.9272 108.6864 111.4804 107.8641 108.7422 109.5932 106.2091 110.5443 112.37 109.2661 110.674 112.0263 112.0103 105.8771 109.7488 106.235 111.1784 110.6074 111.915 105.6559 109.5795 107.6574 111.1825 111.3825 112.0865 104.1009 109.9833 107.7617 112.525 111.865 109.4632 109.1037 106.3839 107.2199 109.5834 111.7977 112.4897 107.279 106.4195 109.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 13 13 13 16 16 16 17 17 17 15 15 15 17 17 17 15 15 15 16 16 16 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9 3 3 3 7 7 7 20 20 20 3 3 3 6 6 6 20 20 20 3 3 3 8 8 8 21 21 21 3 3 6 6 21 21 4 4 24 24 25 25 5 5 12 12 5 5 5 11 11 11 8 8 8 33 33 33 34 34 34 1 1 1 37 37 37 38 38 38 2 2 2 41 41 41 42 42 42 2 2 2 43 43 43 44 44 44 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 12 35 36 15 37 38 14 39 40 14 39 40 18 41 42 18 41 42 19 43 44 19 43 44 6 7 20 6 7 20 6 7 20 6 8 21 6 8 21 6 8 21 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 5 22 23 5 22 23 5 22 23 11 24 25 11 24 25 11 24 25 4 22 23 4 22 23 4 22 23 11 12 11 12 11 12 8 32 8 32 8 32 7 32 7 32 13 33 34 13 33 34 1 35 36 1 35 36 1 35 36 2 39 40 2 39 40 2 39 40 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 -179.9972 -61.0242 57.1148 179.9968 -59.0638 58.8542 -178.2316 -60.3214 58.9427 59.2702 177.1804 -63.5554 57.1829 174.2399 -65.7221 -179.9978 -62.9409 57.0972 -177.1809 -61.5653 59.2609 60.0058 175.6214 -63.5524 33.8493 -79.0719 149.2017 152.0235 39.1024 -92.6241 -80.2777 166.8011 35.0747 -33.764 78.1969 -147.8403 -151.6945 -39.7336 94.2291 80.4687 -167.5704 -33.6076 -49.7916 70.7861 -170.9154 48.6694 169.2471 -72.4544 179.4733 -59.949 58.3496 47.5528 168.1147 -73.0523 -47.5347 73.0271 -168.1398 179.8796 -59.5585 59.2746 -33.848 83.4276 -150.2399 79.0591 -163.6653 -37.3328 -150.1055 -32.8299 93.5026 47.2418 167.1098 -74.2073 -47.211 72.657 -168.6601 -179.3253 -59.4573 59.2255 33.7623 -83.7034 149.7037 -78.2136 164.3207 37.7278 150.1359 32.6702 -93.9227 -46.7212 133.2017 46.7645 -133.3126 178.3091 -1.768 -0.0065 -179.9559 -120.2338 59.8167 121.7425 -58.2069 -0.0118 179.9362 -179.9296 0.0184 -58.3746 -179.7121 63.246 121.5404 0.2029 -116.839 -61.4943 179.2266 60.4697 60.3548 -58.9243 -177.6813 177.0165 57.7374 -61.0195 179.2614 57.6557 -56.6084 58.9084 -62.6973 -176.9615 -63.4544 174.9399 60.6758 -75.4989 47.7444 166.4384 164.4626 -72.2941 46.3999 48.7393 171.9826 -69.3234 166.9037 48.0998 -74.9319 46.8703 -71.9336 165.0347 -68.3458 172.8503 49.8186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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 50 50 50 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= 15576 NPrTT= 76737 LenC2= 13727 LenP2D= 42856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.24D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 57 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00252 0.00278 0.00357 0.00434 0.00525 0.00558 0.00615 0.00767 0.00820 0.00921 0.01151 0.01351 0.01379 0.01698 0.01768 0.01928 0.02089 0.02718 0.02931 0.03103 0.03241 0.03923 0.04155 0.04385 0.04489 0.04624 0.04757 0.05132 0.05197 0.05379 0.05452 0.05481 0.05535 0.05563 0.05572 0.05594 0.05624 0.05655 0.05710 0.05717 0.05727 0.05813 0.05868 0.05921 0.05944 0.06038 0.06155 0.06580 0.07058 0.07611 0.08801 0.09092 0.09230 0.09468 0.09515 0.09534 0.09691 0.10175 0.10751 0.11148 0.11510 0.12496 0.12762 0.12926 0.12990 0.13166 0.13383 0.13803 0.15585 0.15835 0.15869 0.15905 0.15983 0.15998 0.16017 0.16054 0.16086 0.16127 0.16155 0.16212 0.16500 0.19099 0.20253 0.20877 0.21069 0.21594 0.21945 0.22221 0.22997 0.23347 0.23803 0.23970 0.24901 0.25996 0.26416 0.28081 0.28552 0.29605 0.30036 0.30167 0.30553 0.30891 0.30987 0.31743 0.32077 0.33013 0.33420 0.33700 0.33943 0.33970 0.34006 0.34023 0.34055 0.34068 0.34070 0.34080 0.34097 0.34106 0.34137 0.34153 0.34162 0.34169 0.34193 0.34227 0.34249 0.34316 0.34358 0.34365 0.34387 0.34456 0.34512 0.34554 0.34635 0.34949 0.35095 0.35388 0.36290 0.37684 0.39538 0.40857 0.42316 0.46066 0.53114 RFO step: Lambda=-1.16563266D-08. 1 2 0.00160840 0.00000097 0.00000039 0.00000004 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 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 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 2.76909 2.77235 2.80764 2.80901 2.81168 3.00914 3.02329 2.90772 2.92172 2.97060 2.93230 2.08774 2.98005 2.89369 2.08716 2.08237 2.08321 2.88256 2.09817 2.09930 2.57401 2.86389 2.08191 2.09353 2.09415 2.08575 2.09214 2.09258 2.07442 2.91052 2.09019 2.09944 2.10494 2.10464 2.90113 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2.76907 2.77234 2.80762 2.80903 2.81164 3.00913 3.02330 2.90771 2.92172 2.97060 2.93230 2.08774 2.98004 2.89369 2.08717 2.08236 2.08321 2.88258 2.09818 2.09930 2.57401 2.86389 2.08188 2.09353 2.09416 2.08575 2.09214 2.09258 2.07443 2.91053 2.09018 2.09944 2.10494 2.10464 2.90114 2.10057 2.10402 2.08642 2.10747 2.91163 2.08878 2.11654 2.91189 2.09054 2.11695 2.08924 2.08620 2.09054 2.09047 2.08628 2.08823 1.96495 1.97913 1.96153 1.97863 1.47671 2.07186 1.95325 2.08034 1.95790 1.89569 1.52731 1.93632 2.04247 1.89785 2.06555 1.95381 1.51978 1.92654 2.05148 1.86516 2.06970 1.97905 1.50188 1.97110 2.04303 1.98078 2.02649 1.91343 1.92604 1.91776 1.92362 1.92706 1.91694 1.85115 2.03378 2.08839 2.16089 1.96374 1.92254 1.92658 1.89893 1.87489 1.87435 1.97572 1.92722 1.92339 1.88045 1.87756 1.87595 2.09319 2.07464 2.11486 1.98755 1.92506 1.91677 1.88680 1.87027 1.87321 1.88754 1.91671 1.91955 1.92165 1.93679 1.88180 1.86994 1.93383 1.92432 1.91651 1.93545 1.88431 1.93564 1.91575 1.96172 1.88632 1.90048 1.86101 1.96794 1.88067 1.94574 1.89298 1.91493 1.85717 1.97461 1.87710 1.94354 1.89386 1.91570 1.85399 1.95159 1.92096 1.92886 1.88373 1.87801 1.89909 1.92778 1.92069 1.95441 1.89932 1.87690 1.88310 3.08180 -1.10398 0.96425 -3.06372 -0.97337 1.11162 -2.48627 -0.40314 1.66487 1.52434 -2.67572 -0.60772 1.29232 -2.90244 -0.87073 -2.72689 -0.63846 1.39324 -2.69282 -0.60162 1.42292 1.31753 -2.87446 -0.84992 0.49446 -1.41015 2.60198 2.59688 0.69227 -1.57879 -1.45616 2.92242 0.65136 -0.49294 1.37306 -2.60322 -2.58731 -0.72130 1.58560 1.45293 -2.96425 -0.65734 -1.01115 1.11088 -3.10533 0.74401 2.86604 -1.35017 3.01520 -1.14595 0.92102 0.79374 2.90364 -1.30968 -0.83172 1.27817 -2.93514 3.11482 -1.05848 1.01140 -0.50118 1.48620 -2.55007 1.44115 -2.85466 -0.60774 -2.58786 -0.60048 1.64644 0.86636 2.99543 -1.25390 -0.78520 1.34387 -2.90546 -3.09999 -0.97092 1.06294 0.49880 -1.47906 2.56337 -1.42843 2.87689 0.63613 2.59255 0.61468 -1.62607 -0.82708 2.33119 0.79954 -2.32537 3.11249 -0.01242 -0.05564 3.11943 -2.17921 0.99585 2.06858 -1.03954 0.04327 -3.13258 -3.11577 -0.00844 -1.15374 3.00466 0.94358 2.00582 -0.11897 -2.18005 -1.19007 2.99881 0.91678 0.95576 -1.13854 3.06261 2.96982 0.87551 -1.20652 -3.05840 1.12408 -0.89105 1.12337 -0.97733 -2.99246 -0.95763 -3.05833 1.20973 -1.06785 1.02565 3.12371 3.13403 -1.05565 1.04241 1.11211 -3.07758 -0.97952 3.10176 1.00429 -1.09008 1.02019 -1.07728 3.11154 -0.99885 -3.09632 1.09249 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.006735 0.001608 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.980540e-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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 14 15 16 17 4 5 9 10 6 7 20 6 8 21 22 23 11 24 25 11 12 26 27 28 29 30 31 32 13 33 34 35 36 15 37 38 39 40 18 41 42 19 43 44 45 46 47 48 49 50 1.4653 1.4671 1.4857 1.4865 1.4879 1.5924 1.5999 1.5387 1.5461 1.572 1.5517 1.1048 1.577 1.5313 1.1045 1.1019 1.1024 1.5254 1.1103 1.1109 1.3621 1.5155 1.1017 1.1078 1.1082 1.1037 1.1071 1.1073 1.0977 1.5402 1.1061 1.111 1.1139 1.1137 1.5352 1.1116 1.1134 1.1041 1.1152 1.5408 1.1053 1.12 1.5409 1.1063 1.1202 1.1056 1.104 1.1063 1.1062 1.104 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 15 15 16 4 4 4 5 5 9 3 3 3 6 6 7 3 3 3 6 6 8 4 4 4 5 5 22 4 4 4 11 11 24 5 5 11 3 3 3 26 26 27 3 3 3 29 29 30 7 7 8 8 8 8 13 13 33 1 1 1 12 12 35 1 1 1 15 15 37 2 2 2 14 14 39 2 2 2 18 18 41 2 2 2 19 19 43 16 16 16 45 45 46 17 17 17 48 48 49 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 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 14 16 17 17 5 9 10 9 10 10 6 7 20 7 20 20 6 8 21 8 21 21 5 22 23 22 23 23 11 24 25 24 25 25 11 12 12 26 27 28 27 28 28 29 30 31 30 31 31 8 32 32 13 33 34 33 34 34 12 35 36 35 36 36 15 37 38 37 38 38 14 39 40 39 40 40 18 41 42 41 42 42 19 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 112.5892 113.3959 112.3892 113.3669 84.6093 118.7071 111.9123 119.1955 112.1796 108.6162 87.5077 110.9427 117.0248 108.7397 118.3475 111.9447 87.0767 110.382 117.5403 106.8672 118.5855 113.3911 86.0512 112.9365 117.0571 113.4896 116.1092 109.6313 110.3544 109.8799 110.2148 110.4126 109.8328 106.0623 116.5269 119.6564 123.8093 112.5118 110.1533 110.3858 108.7984 107.4274 107.3923 113.2017 110.4213 110.2027 107.7418 107.5752 107.4839 119.9306 118.8675 121.1733 113.8758 110.2976 109.8242 108.1013 107.1655 107.3255 108.1421 109.8201 109.9833 110.1043 110.9727 107.8189 107.1383 110.7999 110.2566 109.8103 110.8897 107.9642 110.904 109.766 112.3977 108.0792 108.8874 106.6287 112.7549 107.7531 111.4827 108.4587 109.719 106.4078 113.1351 107.5505 111.3564 108.5104 109.7622 106.2265 111.8184 110.0628 110.515 107.9295 107.6016 108.8106 110.4552 110.0454 111.9783 108.8234 107.5385 107.8943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 13 13 13 16 16 16 17 17 17 15 15 15 17 17 17 15 15 15 16 16 16 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9 3 3 3 7 7 7 20 20 20 3 3 3 6 6 6 20 20 20 3 3 3 8 8 8 21 21 21 3 3 6 6 21 21 4 4 24 24 25 25 5 5 12 12 5 5 5 11 11 11 8 8 8 33 33 33 34 34 34 1 1 1 37 37 37 38 38 38 2 2 2 41 41 41 42 42 42 2 2 2 43 43 43 44 44 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 12 35 36 15 37 38 14 39 40 14 39 40 18 41 42 18 41 42 19 43 44 19 43 44 6 7 20 6 7 20 6 7 20 6 8 21 6 8 21 6 8 21 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 5 22 23 5 22 23 5 22 23 11 24 25 11 24 25 11 24 25 4 22 23 4 22 23 4 22 23 11 12 11 12 11 12 8 32 8 32 8 32 7 32 7 32 13 33 34 13 33 34 1 35 36 1 35 36 1 35 36 2 39 40 2 39 40 2 39 40 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 176.4937 -63.3352 55.1662 -175.5244 -55.7544 63.7089 -142.468 -23.1113 95.3779 87.3205 -153.3228 -34.8336 74.0547 -166.2888 -49.8819 -156.2261 -36.5696 79.8373 -154.2838 -34.4672 81.5316 75.4899 -164.6935 -48.6947 28.3314 -80.7955 149.0832 148.7917 39.6648 -90.4564 -83.431 167.4421 37.3208 -28.2445 78.6713 -149.1544 -148.2412 -41.3254 90.8489 83.2448 -169.8394 -37.6651 -57.9858 63.5933 -177.978 42.577 164.1561 -77.4152 172.709 -65.7119 52.7168 45.4602 166.3485 -75.0569 -47.6717 73.2166 -168.1888 178.446 -60.6657 57.9289 -28.716 85.1513 -146.1086 82.5707 -163.562 -34.8219 -148.2733 -34.406 94.3341 49.6396 171.6269 -71.8425 -44.9875 76.9998 -166.4696 -177.6167 -55.6294 60.9012 28.5803 -84.7439 146.871 -81.8412 164.8345 36.4494 148.5418 35.2176 -93.1675 -47.391 133.5566 45.8077 -133.2446 178.3317 -0.7207 -3.1909 178.7327 -124.8633 57.0603 118.5175 -59.5589 2.483 -179.4858 -178.5081 -0.4769 -66.1201 172.1453 54.0556 114.9003 -6.8342 -124.924 -68.2104 171.7967 52.5027 54.7323 -65.2606 175.4453 170.1288 50.136 -69.1581 -175.2318 64.4042 -51.0538 64.3661 -55.9979 -171.4559 -54.8675 -175.2314 69.3105 -61.1818 58.7675 178.9776 179.5703 -60.4804 59.7297 63.7224 -176.3284 -56.1183 177.7109 57.5344 -62.4631 58.4457 -61.7307 178.2717 -57.2383 -177.4147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.18799999999987 AuxInfo=1/0/N:18,19,9,10,16,17,11,7,12,15,13,14,6,8,4,5,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,14.3/rA:50ONCCCCCC3CCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s4;s5;s3;s3;s7s8;s8;s1s12;s1;s2s14;s2;s2;s16;s17;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.678710 0.000000 4.000778 6.453686 0.000000 4.977128 7.734244 1.562802 0.000000 3.604421 6.708366 1.566983 2.105302 0.000000 5.113483 8.183369 2.111666 1.562886 1.567049 0.000000 4.741426 7.667393 2.586764 1.538966 2.768450 2.587042 0.000000 2.922388 6.422405 2.549252 2.724294 1.502003 2.549089 2.484825 0.000000 3.346971 5.255812 1.515506 2.627997 2.635097 3.527045 3.004527 2.985144 0.000000 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9.231085 8.468856 6.952647 6.859241 8.827204 7.376451 6.133281 4.898875 2.862387 2.511983 3.400593 1.106262 4.615389 2.163464 9.878533 7.687454 9.999910 9.605243 9.376858 8.262955 6.212742 7.482360 6.327826 9.700977 8.368006 9.301661 7.146854 5.995542 6.868539 4.675140 5.340177 3.581522 2.306138 3.585450 2.452448 3.620562 3.789305 0.000000 4.984444 2.163950 8.635448 9.606533 8.730481 10.125840 8.995033 7.906970 7.364296 9.556636 8.082564 7.323939 6.216704 3.993439 2.934915 2.692255 1.120236 4.203635 2.190119 10.410359 8.825159 10.934733 10.538889 9.882657 8.577070 6.682999 7.761273 6.909910 10.524121 9.174849 9.853142 7.776693 7.115295 8.194565 6.196327 6.646976 4.650096 3.824423 3.711632 2.707657 2.670429 2.733458 1.780825 0.000000 4.521008 2.821321 5.579852 6.778323 6.423989 7.645320 6.732464 6.329248 4.112814 6.020850 6.505480 6.575450 5.593863 3.722008 2.902363 2.205092 4.271811 1.105574 5.021683 7.264293 6.626860 8.190750 8.439952 7.783889 6.158306 4.046429 4.074977 3.488803 7.111676 5.640057 5.949070 6.781559 6.940810 7.496723 6.260481 5.364128 3.384550 4.576146 2.179720 3.778878 3.098778 2.575613 4.882130 4.672886 0.000000 5.359262 2.775318 6.816094 8.179694 7.509859 8.855138 8.269783 7.508039 5.489366 7.039027 7.909003 7.512800 6.273921 4.175737 3.577407 2.181673 3.991248 1.103969 4.173556 8.706758 7.476541 9.302880 9.680160 9.352608 7.804970 5.524733 5.577331 4.630122 8.080298 6.416101 7.039680 8.205692 7.937316 8.314986 6.711278 5.928488 3.656611 4.700213 3.361046 4.562778 2.500714 3.105975 4.738726 4.601315 1.786759 0.000000 6.134219 3.472698 7.282884 8.443094 8.197763 9.385073 8.370239 8.098096 5.807868 7.606209 8.207318 8.304887 7.264497 5.168174 4.128510 2.189165 4.632417 1.106267 5.026357 8.834923 8.386736 9.901173 10.193211 9.386447 7.692642 5.758361 5.600282 5.204010 8.700249 7.193856 7.398897 8.410591 8.605946 9.232001 7.830183 7.054336 4.884667 5.832675 3.622296 4.865041 2.503762 2.507277 5.527043 4.842496 1.784887 1.797265 0.000000 6.313962 3.477199 10.069905 11.238077 10.011254 11.529165 10.836335 9.349522 8.925243 10.781919 9.816979 8.528599 7.188703 5.065190 4.609597 4.152879 2.188504 5.384394 1.106226 12.096382 9.841570 12.219843 11.979131 11.781331 10.561447 8.410004 9.437056 8.242768 11.690508 10.182870 11.175309 9.622562 8.450354 9.187707 6.862890 7.454738 5.451749 4.456358 5.526618 4.718232 3.647027 4.705664 2.495860 2.514360 6.082061 5.274206 6.049868 0.000000 5.533584 2.773769 8.902842 10.210976 8.893997 10.446346 10.032083 8.462495 7.819677 9.434865 9.087229 7.722861 6.258816 4.122020 3.965664 3.591486 2.181612 4.423019 1.104009 11.045509 8.618292 11.026873 11.001273 11.047310 9.818109 7.481321 8.360670 7.000184 10.324341 8.733139 9.838015 9.087651 7.869886 8.329951 6.010360 6.287801 4.184761 3.593292 4.799199 4.476760 3.266049 4.478414 2.510151 3.106913 5.066560 4.026725 5.230746 1.797407 0.000000 6.371482 2.841223 9.576527 10.816735 9.792637 11.283908 10.525682 9.304182 8.301195 10.149443 9.715312 8.738635 7.370760 5.005200 4.281708 2.944717 2.206818 3.999668 1.105043 11.563615 9.678911 11.917252 11.867099 11.527512 10.129852 7.915802 8.645490 7.559700 11.130490 9.532735 10.389066 9.639919 8.796720 9.490849 7.288214 7.458874 5.151979 4.739850 4.930186 4.663671 2.158316 3.654860 3.100921 2.571151 4.883939 3.859013 4.505273 1.783705 1.785962 0.000000 0.6602063 0.1541932 0.1392845 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= 246 246 246 246 246 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 15576 NPrTT= 76737 LenC2= 13597 LenP2D= 42177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.39D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 242 242 242 242 243 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -794.713891842295 -794.851757385053 -0.137865542758 -795.166851275202 -0.315093890149 -795.172894277993 -0.006043002790 -795.178593372799 -0.005699094806 -795.179278996544 -0.000685623745 -795.179320449596 -0.000041453052 -795.179326281517 -0.000005831921 -795.179370867574 -0.000044586057 -795.179372016707 -0.000001149133 -795.179371923426 0.000000093281 -795.179372098300 -0.000000174874 -795.179372103910 -0.000000005610 -795.179372104820 -0.000000000909 -795.179372104901 -0.000000000081 -795.179372104932 -0.000000000031 -795.179372105 16 7.922813600791e+02 -4.940786681150e+03 1.807385238533e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429083. IVT= 212690 IEndB= 212690 NGot= 4160749568 MDV= 3652417498 LenX= 3652417498 LenY= 3652353553 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.70268542e-01 -2.98132271e-01 1.67701658e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013932830 0.013564230 -0.026786280 0.002984456 0.000617131 0.004593400 0.017841806 0.002325797 -0.017378496 -0.016998517 0.018651864 0.013535727 -0.006367608 -0.001284930 0.033613739 -0.011463998 -0.022947294 -0.025913493 0.000407619 -0.007142021 0.011862004 -0.007833211 0.005430109 0.003228959 0.009898524 0.008766579 -0.002947366 -0.001742629 0.003188436 0.006823776 -0.002948712 -0.001714214 -0.011467912 0.001519244 0.000871814 -0.005300736 -0.008230591 -0.013480541 0.002124357 0.005936133 -0.001547939 -0.000438364 -0.016110146 -0.002873449 0.005629743 -0.003283452 0.016961708 0.008931420 0.009076892 0.001418847 0.019063738 -0.000222231 0.010224727 -0.008708502 0.013575744 -0.004317372 -0.000202675 -0.002727548 0.007612080 -0.003611336 0.006654899 -0.004529195 0.004920891 0.004337565 0.005985051 0.003156629 -0.002601075 -0.006062581 -0.003620050 -0.007870838 0.000926633 -0.004880637 0.002831752 0.006882703 -0.004727670 -0.001641572 -0.007290552 -0.003716595 -0.000865069 0.008894489 0.000631542 0.005751282 -0.001058992 0.004256235 -0.006807918 -0.002848393 0.002640616 0.006464449 -0.000971007 0.002822094 0.001001732 0.006609295 -0.002212495 0.002592676 -0.004246914 -0.008038843 0.001883371 -0.002842156 -0.004903763 -0.001433264 -0.006970328 0.006673180 0.005587714 -0.011285869 0.004060397 -0.003222910 0.003058639 0.011094159 0.003446510 0.004698968 0.010523013 0.010038114 -0.008165385 0.004853170 0.000227535 0.005979865 0.000720792 0.000860908 -0.007667062 -0.012427354 0.005416632 -0.004420073 0.004507234 0.004562544 -0.006472694 -0.013231408 -0.009246079 -0.002799264 0.000496992 0.001744441 -0.007349127 -0.013220008 -0.005908251 0.000184865 -0.002801224 -0.002337581 -0.000498253 0.005519475 0.003877958 0.005340928 -0.002829658 0.003499091 -0.005893349 0.002025078 -0.003025422 0.004201898 0.003212204 0.004801858 0.004282296 -0.002155698 0.033613739 0.008335940 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -795.205315601898 -795.205335091636 -0.000019489738 -795.205334940918 0.000000150719 -795.205335178678 -0.000000237760 -795.205335181396 -0.000000002718 -795.205335183700 -0.000000002304 -795.205335183878 -0.000000000178 -795.205335183901 -0.000000000023 -795.205335184 8 7.909302526330e+02 -4.872209033951e+03 1.774020851953e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429083. IVT= 212690 IEndB= 212690 NGot= 4160749568 MDV= 3652417498 LenX= 3652417498 LenY= 3652353553 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= 31878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.750177 -13.979923 -9.936188 -9.929133 -9.914012 -9.912744 -9.908789 -9.901287 -9.892520 -9.891827 -9.891611 -9.889340 -9.886365 -9.881320 -9.878662 -9.877157 -9.876669 -9.873994 -9.863012 -0.920957 -0.827420 -0.789136 -0.713113 -0.684909 -0.680934 -0.669771 -0.649234 -0.637338 -0.614500 -0.599323 -0.555809 -0.552912 -0.541549 -0.535280 -0.520128 -0.498248 -0.481699 -0.437905 -0.435756 -0.427782 -0.416446 -0.412520 -0.402202 -0.393617 -0.389193 -0.379968 -0.378427 -0.371609 -0.368560 -0.358993 -0.349107 -0.344088 -0.340043 -0.334204 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15.956233 15.955815 2.466506 1.725213 1.295199 1.459968 1.460418 1.392334 1.451930 1.387109 1.529644 1.567248 1.371726 1.458162 1.456437 1.407990 1.422990 1.382467 1.351905 1.317872 1.127244 1.188879 1.038911 1.145470 1.243861 1.129158 1.029822 1.003156 1.025256 1.070077 1.188756 1.115596 1.180456 1.156588 1.187495 1.105068 1.076576 1.112358 1.145781 1.192621 1.153430 1.189229 1.288490 1.257983 1.147198 1.268420 1.169620 1.299534 1.266390 1.261799 2.033830 1.391983 1.387711 1.428672 2.083632 1.317038 1.706069 1.417643 1.539067 1.123116 1.051744 1.235988 1.173853 1.156117 1.076416 1.115994 1.180463 1.187582 1.304360 1.042964 1.405001 1.068803 1.198500 1.217338 1.267737 1.354311 1.287697 1.240125 1.264663 1.281229 1.318386 1.231017 1.116419 1.121841 1.019773 1.073720 1.200719 1.107522 1.338466 1.199782 1.117338 1.217863 1.131020 1.248450 1.381590 1.291218 1.166249 1.297130 1.333352 1.254138 1.348858 1.321658 1.275323 1.463288 1.379232 1.412061 1.568832 1.359022 1.404240 1.407449 1.544358 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57.404045 57.412349 57.382799 57.401943 57.387717 57.384398 57.388636 57.382812 57.400281 57.399667 57.376937 57.386793 80.072265 105.846269 7.909302526330D+02 PT21037.800S Thu Jun 8 08:07:33 2017 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 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.252079 -0.048084 0.378073 -0.220284 -0.431780 -0.573164 -0.452821 0.661117 -0.787385 -0.793289 -0.504454 -0.660335 -0.245192 -0.293785 -0.389685 -0.319879 -0.319653 -0.746238 -0.744278 0.243197 0.233068 0.224070 0.234855 0.211888 0.217056 0.264161 0.197840 0.207773 0.230461 0.213499 0.218191 0.226310 0.228694 0.207684 0.193311 0.190367 0.195454 0.202323 0.255669 0.188303 0.229041 0.179541 0.213129 0.183308 0.228857 0.233941 0.217689 0.215128 0.234870 0.223516 0.00000 -9.91274 -9.90879 -9.90129 -9.89252 -9.89183 -9.89161 -9.88934 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41.55195 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 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0.81434 0.72717 0.67484 0.88734 0.91525 0.90099 0.16311 0.22119 0.19477 0.52018 0.24420 0.52006 0.25263 0.51645 0.26638 0.51598 0.24619 0.51098 0.28318 0.51102 0.27813 0.50934 0.22647 0.51006 0.28885 0.51009 0.29498 0.51447 0.26043 0.51078 0.28035 0.51050 0.27692 0.51572 0.26345 0.51051 0.26115 0.50970 0.29368 0.51555 0.29399 0.51546 0.29373 0.51373 0.29126 0.51598 0.29590 0.51611 0.26179 0.51203 0.27693 0.51815 0.27908 0.51290 0.29932 0.51802 0.27483 0.51252 0.29934 0.51203 0.27414 0.50922 0.26552 0.50957 0.28537 0.50956 0.28450 0.50903 0.26538 0.51246 0.27956 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 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.274949 -0.111345 0.361215 -0.221238 -0.418521 -0.547850 -0.438315 0.621682 -0.772433 -0.773421 -0.474764 -0.636863 -0.233093 -0.243830 -0.393469 -0.322950 -0.327182 -0.673689 -0.673249 0.235619 0.227319 0.217170 0.237827 0.205838 0.210854 0.264192 0.201090 0.194935 0.225104 0.208870 0.212587 0.220837 0.228340 0.196630 0.190461 0.190814 0.195014 0.188117 0.222101 0.211041 0.202767 0.187779 0.207146 0.188139 0.213836 0.225266 0.205057 0.205946 0.225588 0.207980 0.00000 2.84729352e-01 -3.72673305e-02 2.00197021e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7237 -0.0947 0.5089 0.8898 -115.2820 -116.4987 -118.0939 -1.4759 -2.7489 -3.3105 1.3429 0.1261 -1.4690 -1.4759 -2.7489 -3.3105 -5.1003 -15.6613 -8.9177 -5.7536 1.4683 -17.5886 -18.9480 -6.1741 -0.6645 -0.9051 -8536.7021 -1717.6310 -762.7675 85.3016 48.7091 117.1830 -35.6173 132.1801 -9.0505 -1697.7520 -1577.4718 -419.2854 -15.2792 41.2928 45.1689 0 -795.2053352 5.945E-9 4.808E-6 0.9984075,0.0937718,-1.0921793,-1.0972613,-2.0437576,-2.4612608 C01 [X(C17H31N1O1)] 0.2847294 -0.0372673 0.200197 @ -0.000008484 0.000012703 0.000007367 0.000010166 -0.000009756 0.000012688 -0.000003972 0.000004277 0.000002363 0.000001991 -0.000002267 0.000003766 0.000000731 -0.000000667 0.000002386 0.000003696 -0.000006451 -0.000005252 -0.000007680 0.000005523 0.000000814 0.000000684 -0.000003359 -0.000005534 -0.000004662 -0.000003602 -0.000007065 0.000000381 0.000001023 0.000000746 0.000005917 -0.000000277 -0.000002316 -0.000009566 -0.000009729 -0.000011077 0.000018755 0.000000932 -0.000007634 0.000010001 -0.000014695 -0.000006816 -0.000012571 -0.000007467 -0.000008304 0.000001023 0.000005714 -0.000001673 -0.000001545 0.000013452 -0.000005441 -0.000001168 0.000001004 0.000001697 -0.000007579 0.000003137 -0.000004093 -0.000001103 -0.000000577 0.000001301 -0.000001897 -0.000006279 0.000000390 -0.000000474 -0.000003290 -0.000000672 -0.000000060 -0.000002877 -0.000001655 -0.000001648 0.000001226 -0.000000283 0.000002434 0.000000063 0.000001438 0.000000768 0.000003993 0.000004283 0.000000560 0.000003131 0.000006873 0.000003270 -0.000004191 0.000001057 0.000000347 -0.000005711 0.000001609 -0.000000545 -0.000001558 0.000000808 -0.000001942 -0.000003181 0.000001741 0.000000584 0.000001246 -0.000001899 -0.000002384 0.000000183 -0.000001373 0.000004955 0.000000347 0.000003256 0.000003344 -0.000001025 -0.000003071 -0.000006523 -0.000000780 -0.000001722 -0.000001849 0.000003735 0.000003792 -0.000002432 0.000001624 0.000001530 0.000006727 0.000007222 0.000002411 0.000002553 0.000002325 -0.000000253 0.000001599 0.000002074 0.000001995 -0.000000461 0.000005466 0.000003341 -0.000002922 0.000000164 -0.000002216 0.000000477 0.000002005 -0.000002324 -0.000003659 -0.000002074 0.000002417 -0.000001316 0.000002339 0.000004105 -0.000000021 0.000002802 0.000004554 0.000000748 0.000000421 -0.000001121 0.000001735 0.000000035 0.000001731 0.000003016 0.000001647 0.000001337 234.18799999999987 AuxInfo=1/0/N:18,19,9,10,16,17,11,7,12,15,13,14,6,8,4,5,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,14.3/rA:50ONCCCCCC3CCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s4;s5;s3;s3;s7s8;s8;s1s12;s1;s2s14;s2;s2;s16;s17;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000071851 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C17H31NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 0 1 AuxInfo=1/0/N:18,19,9,10,16,17,11,7,12,15,13,14,6,8,4,5,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,14.3/rA:50ONCCCCCC3CCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s4;s5;s3;s3;s7s8;s8;s1s12;s1;s2s14;s2;s2;s16;s17;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22577.inp" -scrdir="/scratch/" chk=000071851-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 000071851 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000389 0.000067 0.078358 0.024549 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.434452e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1512.0525578786 252 580 252 74 74 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 50 50 50 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 0 0 234.18799999999987 AuxInfo=1/0/N:18,19,9,10,16,17,11,7,12,15,13,14,6,8,4,5,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,14.3/rA:50ONCCCCCC3CCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s4;s5;s3;s3;s7s8;s8;s1s12;s1;s2s14;s2;s2;s16;s17;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.742741 0.000000 4.330303 6.863888 0.000000 5.223874 8.022598 1.592370 0.000000 3.916904 7.101564 1.599855 2.148608 0.000000 5.343629 8.543942 2.188388 1.571974 1.576972 0.000000 4.808012 7.684848 2.590329 1.551707 2.808113 2.538937 0.000000 3.039447 6.562221 2.571141 2.759377 1.531274 2.496590 2.501102 0.000000 3.664324 5.578531 1.538699 2.693889 2.707160 3.610394 3.039727 3.047074 0.000000 5.475634 7.608999 1.546107 2.600700 2.611048 2.902196 3.954222 3.941705 2.505377 0.000000 3.630956 6.903158 2.921036 2.526096 2.462361 2.818512 1.525384 1.362109 3.197563 4.435477 0.000000 2.434098 6.168458 3.842084 4.261285 2.634021 3.773036 3.932082 1.515505 4.078107 5.059056 2.539559 0.000000 1.465337 4.922272 4.140730 5.030844 3.259913 4.721082 4.867971 2.560942 3.983248 5.159165 3.605306 1.540179 0.000000 1.467063 2.488369 5.126239 6.264378 4.952557 6.464122 6.003732 4.358955 4.214006 6.015627 4.983960 3.771827 2.439468 0.000000 2.415891 1.485741 5.706234 6.739880 5.853775 7.252197 6.292866 5.173813 4.480949 6.650894 5.447566 4.837148 3.755266 1.535211 0.000000 4.840780 1.486466 7.280752 8.411733 7.810311 9.154251 8.093552 7.376954 5.844059 7.925086 7.552657 7.232275 6.091045 3.728977 2.484134 0.000000 4.437150 1.487877 8.096205 9.190335 8.139910 9.604681 8.730295 7.435887 6.887480 8.919358 7.785433 6.796772 5.544714 3.244407 2.470875 2.485506 0.000000 5.132550 2.520957 6.632377 7.861319 7.396165 8.676779 7.786979 7.253067 5.188468 7.031172 7.473545 7.344633 6.232828 4.094604 3.155191 1.540757 3.818204 0.000000 5.661816 2.527798 9.176369 10.393233 9.225780 10.742563 10.068656 8.661376 7.992492 9.827799 9.135973 7.961692 6.585115 4.320790 3.804470 3.177843 1.540906 4.317105 0.000000 6.230348 8.791070 2.314065 1.104784 3.158243 2.311033 2.215774 3.862019 3.292337 2.813698 3.499947 5.365906 6.102508 7.195343 7.561962 9.036810 10.023768 8.365966 11.213391 0.000000 4.017590 7.131393 2.326679 3.159670 1.104478 2.318069 3.910513 2.215299 3.314843 2.836867 3.410170 2.736523 3.062064 4.883987 6.000568 7.947491 8.119803 7.519765 9.071167 4.076502 0.000000 6.169758 9.240424 2.649728 2.243994 2.255298 1.101940 3.507038 3.475855 4.184342 2.740962 3.913080 4.627738 5.443691 7.176014 8.027840 9.821062 10.348383 9.217023 11.401235 2.593770 2.614513 0.000000 5.687318 9.112661 3.178723 2.294099 2.287401 1.102385 2.714662 2.660032 4.471480 4.004557 2.806674 3.777998 4.997975 6.944801 7.751818 9.802531 10.067435 9.457248 11.261125 2.966990 2.955953 1.801600 0.000000 5.730076 8.687924 3.551990 2.193696 3.604456 2.921087 1.110306 3.255822 4.131444 4.781219 2.177381 4.599469 5.725565 6.996784 7.269854 9.095267 9.675919 8.834397 11.051906 2.533345 4.681903 3.815442 2.741511 0.000000 4.891841 7.308421 2.933579 2.198451 3.564346 3.503843 1.110904 3.213979 2.863144 4.248684 2.170425 4.551617 5.259731 5.946866 5.967489 7.539426 8.402463 7.213729 9.765747 2.571573 4.640912 4.390234 3.807725 1.774664 0.000000 2.952804 5.101457 2.208940 2.984465 2.899232 3.873959 2.754915 2.644958 1.101699 3.487612 2.579869 3.553704 3.524638 3.690602 3.837640 5.461980 6.304980 5.084307 7.544066 3.731780 3.602334 4.665524 4.524429 3.844184 2.484973 0.000000 4.590009 5.993774 2.183926 2.991798 3.622297 4.215612 3.341824 4.000337 1.107848 2.793212 3.881283 5.123697 5.056359 5.016688 5.009598 5.989331 7.371784 5.178509 8.464552 3.238113 4.291191 4.698904 5.095430 4.339157 2.869127 1.796570 0.000000 3.470118 4.957443 2.187144 3.628132 3.116893 4.278054 4.080597 3.552243 1.108178 2.688871 4.004543 4.264379 3.776031 3.670949 4.045872 5.259238 6.309691 4.502074 7.271131 4.232697 3.375278 4.723325 5.185261 5.181473 3.949393 1.781319 1.785871 0.000000 6.211376 8.597401 2.225596 2.782244 2.807420 2.640347 4.290576 4.283438 3.496341 1.103731 4.820494 5.399574 5.686043 6.853151 7.604521 8.983567 9.863848 8.111431 10.762391 2.865315 2.916657 2.076693 3.685172 4.933648 4.782167 4.384551 3.802811 3.736432 0.000000 5.278784 7.141592 2.193319 3.552733 2.969295 3.657287 4.774454 4.268860 2.755763 1.107113 4.990461 5.117190 4.913130 5.593819 6.330450 7.503008 8.443162 6.564374 9.217410 3.896048 2.827319 3.482513 4.731950 5.684975 5.036588 3.743195 3.179402 2.471966 1.785679 0.000000 6.135210 7.888431 2.190702 2.972390 3.564014 3.671286 4.271268 4.754324 2.729850 1.107348 5.014861 5.957535 6.022093 6.580931 7.004386 8.000054 9.274591 6.973411 10.176374 2.823463 3.916999 3.499823 4.749631 5.055255 4.332553 3.783555 2.557504 2.978865 1.783972 1.785656 0.000000 3.681339 6.874863 3.961492 3.545636 3.488112 3.852740 2.269063 2.146701 3.987555 5.495429 1.097738 2.792015 3.863316 5.075764 5.390046 7.554357 7.603611 7.681192 9.028253 4.434793 4.344214 4.954310 3.659387 2.624007 2.629473 3.151199 4.609458 4.749043 5.916071 6.008077 6.031532 0.000000 2.613396 6.265118 4.649471 4.855150 3.555405 4.500662 4.181620 2.164061 4.729248 5.988553 2.661932 1.106081 2.157349 4.017272 4.889072 7.351574 6.725428 7.661769 7.982512 5.937974 3.806879 5.448725 4.321263 4.708261 4.718885 3.996416 5.697690 5.006880 6.356544 6.117564 6.816456 2.455277 0.000000 3.373539 7.037874 4.339694 4.691568 2.872719 3.831112 4.565668 2.161716 4.859096 5.365632 3.278884 1.110974 2.148585 4.572735 5.784842 8.166537 7.601664 8.246144 8.664862 5.772124 2.682954 4.530103 3.696923 5.106612 5.343481 4.496172 5.922579 4.995441 5.505267 5.387392 6.363565 3.598753 1.785936 0.000000 2.120098 5.127161 5.210170 6.079722 4.215077 5.626751 5.891214 3.509669 5.075376 6.144333 4.546239 2.189128 1.113885 2.729527 4.135525 6.449460 5.479096 6.755591 6.393287 7.161746 3.854671 6.300259 5.802057 6.684030 6.314038 4.610576 6.143439 4.781771 6.608140 5.809565 7.044439 4.667548 2.533179 2.421621 0.000000 2.122038 5.063580 3.688605 4.829288 2.918992 4.470522 5.005933 2.785896 3.631113 4.432116 3.981670 2.200102 1.113724 2.667622 4.050067 6.139575 5.860287 6.031740 6.750671 5.842422 2.460642 5.014253 4.945411 5.938094 5.411587 3.484883 4.715918 3.221944 4.955346 4.020714 5.330488 4.491518 3.094542 2.561370 1.800102 0.000000 2.132136 2.779883 4.767852 6.100760 4.732399 6.279001 6.113227 4.492105 3.886155 5.404861 5.259810 4.083797 2.684555 1.111561 2.179248 3.826789 3.776317 3.800345 4.586982 6.973188 4.528805 6.851365 6.901535 7.167700 6.080185 3.656088 4.676889 3.105188 6.258290 4.830443 5.955201 5.566199 4.586927 4.777000 3.076946 2.428214 0.000000 2.126735 2.722102 6.061217 7.182018 5.688430 7.218924 6.903528 5.037557 5.268957 6.914362 5.752628 4.151936 2.739308 1.113400 2.194426 4.160396 2.976148 4.745488 3.876102 8.156921 5.482542 7.913727 7.618989 7.850753 6.924368 4.746583 6.110713 4.697779 7.683167 6.424604 7.551740 5.758131 4.297936 4.792204 2.556649 3.070439 1.799623 0.000000 2.670665 2.129773 5.052898 6.061461 5.467072 6.767530 5.651020 4.909502 3.684656 5.980174 5.037197 4.906930 4.008446 2.151258 1.104090 2.516486 3.378085 2.751403 4.641559 6.787414 5.750511 7.527828 7.345128 6.653386 5.200740 3.083120 4.056611 3.332547 6.989150 5.751172 6.204577 5.079889 5.046689 5.916535 4.637196 4.171737 2.459812 3.087817 0.000000 2.577038 2.171137 6.180512 7.007099 6.210499 7.525406 6.322359 5.281060 5.012901 7.297182 5.376904 4.859943 3.992994 2.170032 1.115222 3.072889 2.600893 4.008013 4.114898 7.855725 6.459116 8.399912 7.888825 7.199290 5.980351 4.178454 5.535454 4.784807 8.212607 7.097815 7.669756 5.095414 4.657866 5.846554 4.293530 4.550488 3.091237 2.584325 1.779735 0.000000 5.769791 2.105544 8.331633 9.498568 8.839903 10.213278 9.197223 8.417320 6.907801 8.908689 8.630736 8.187076 6.972380 4.550444 3.403146 1.105332 2.547495 2.161974 2.730244 10.118857 8.915478 10.857647 10.866815 10.198243 8.642375 6.557518 7.039224 6.267135 9.963837 8.421602 8.972495 8.609167 8.289463 9.084588 7.217257 7.009045 4.624817 4.781795 3.596182 3.903021 0.000000 5.034905 2.164129 7.413256 8.376179 7.993756 9.239923 7.888064 7.431353 5.929832 8.192468 7.406486 7.376903 6.408307 4.170175 2.701350 1.120023 2.938261 2.189269 3.878439 8.962759 8.273768 9.981185 9.830250 8.823241 7.230762 5.420007 5.975242 5.538003 9.260847 7.912452 8.208905 7.295719 7.372431 8.384882 6.835378 6.587952 4.457124 4.682696 2.557605 2.944757 1.782024 0.000000 3.918613 2.104821 7.924370 8.967891 7.755235 9.231086 8.468857 6.952647 6.859242 8.827204 7.376450 6.133281 4.898874 2.862387 2.511983 3.400593 1.106262 4.615389 2.163464 9.878534 7.687454 9.999911 9.605243 9.376858 8.262955 6.212742 7.482360 6.327825 9.700977 8.368005 9.301661 7.146854 5.995542 6.868538 4.675140 5.340177 3.581523 2.306138 3.585450 2.452448 3.620562 3.789306 0.000000 4.984444 2.163949 8.635448 9.606532 8.730481 10.125840 8.995033 7.906970 7.364295 9.556635 8.082563 7.323938 6.216704 3.993439 2.934914 2.692254 1.120237 4.203634 2.190119 10.410359 8.825159 10.934732 10.538888 9.882657 8.577069 6.682998 7.761272 6.909909 10.524121 9.174848 9.853141 7.776693 7.115295 8.194564 6.196327 6.646976 4.650096 3.824423 3.711632 2.707657 2.670428 2.733458 1.780826 0.000000 4.521008 2.821322 5.579853 6.778322 6.423990 7.645320 6.732464 6.329249 4.112813 6.020849 6.505480 6.575450 5.593863 3.722008 2.902363 2.205093 4.271811 1.105574 5.021684 7.264294 6.626859 8.190750 8.439952 7.783889 6.158306 4.046428 4.074976 3.488803 7.111676 5.640056 5.949070 6.781559 6.940810 7.496723 6.260481 5.364128 3.384551 4.576147 2.179720 3.778879 3.098778 2.575613 4.882130 4.672886 0.000000 5.359262 2.775318 6.816095 8.179694 7.509859 8.855139 8.269784 7.508040 5.489366 7.039027 7.909002 7.512800 6.273920 4.175737 3.577407 2.181674 3.991247 1.103970 4.173556 8.706759 7.476541 9.302881 9.680160 9.352609 7.804969 5.524733 5.577331 4.630122 8.080299 6.416101 7.039680 8.205692 7.937316 8.314986 6.711278 5.928488 3.656611 4.700213 3.361046 4.562779 2.500714 3.105974 4.738725 4.601314 1.786759 0.000000 6.134219 3.472698 7.282884 8.443093 8.197763 9.385073 8.370240 8.098096 5.807867 7.606209 8.207317 8.304887 7.264496 5.168174 4.128510 2.189165 4.632417 1.106268 5.026357 8.834923 8.386736 9.901174 10.193210 9.386447 7.692642 5.758360 5.600282 5.204010 8.700249 7.193855 7.398897 8.410591 8.605946 9.232001 7.830183 7.054336 4.884667 5.832675 3.622295 4.865041 2.503762 2.507277 5.527043 4.842495 1.784887 1.797265 0.000000 6.313962 3.477199 10.069905 11.238078 10.011255 11.529165 10.836336 9.349523 8.925243 10.781919 9.816979 8.528599 7.188703 5.065191 4.609597 4.152879 2.188504 5.384394 1.106226 12.096383 9.841570 12.219844 11.979131 11.781331 10.561446 8.410003 9.437055 8.242768 11.690508 10.182871 11.175310 9.622562 8.450355 9.187707 6.862891 7.454739 5.451750 4.456359 5.526618 4.718233 3.647026 4.705663 2.495861 2.514360 6.082061 5.274206 6.049868 0.000000 5.533584 2.773768 8.902841 10.210975 8.893997 10.446346 10.032083 8.462495 7.819676 9.434865 9.087228 7.722860 6.258815 4.122020 3.965664 3.591485 2.181612 4.423018 1.104009 11.045509 8.618291 11.026873 11.001272 11.047310 9.818108 7.481320 8.360669 7.000183 10.324341 8.733138 9.838014 9.087650 7.869886 8.329950 6.010359 6.287801 4.184761 3.593291 4.799198 4.476760 3.266049 4.478413 2.510151 3.106913 5.066560 4.026724 5.230745 1.797408 0.000000 6.371483 2.841223 9.576528 10.816735 9.792637 11.283909 10.525683 9.304183 8.301195 10.149443 9.715311 8.738635 7.370760 5.005201 4.281709 2.944718 2.206819 3.999668 1.105043 11.563616 9.678911 11.917253 11.867099 11.527513 10.129852 7.915802 8.645490 7.559699 11.130490 9.532735 10.389066 9.639919 8.796720 9.490849 7.288214 7.458874 5.151980 4.739850 4.930187 4.663672 2.158316 3.654860 3.100921 2.571152 4.883939 3.859013 4.505273 1.783705 1.785962 0.000000 C17H31NO 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 0 234.18799999999987 AuxInfo=1/0/N:18,19,9,10,16,17,11,7,12,15,13,14,6,8,4,5,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,14.3/rA:50ONCCCCCC3CCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s4;s5;s3;s3;s7s8;s8;s1s12;s1;s2s14;s2;s2;s16;s17;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6602062 0.1541932 0.1392845 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= 15576 NPrTT= 76737 LenC2= 13597 LenP2D= 42177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.39D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 241 241 242 242 243 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -794.770203738260 -794.900218176326 -0.130014438066 -795.194706009714 -0.294487833388 -795.198254378983 -0.003548369269 -795.204767638695 -0.006513259712 -795.205055698719 -0.000288060024 -795.205076002765 -0.000020304046 -795.205084346633 -0.000008343867 -795.205297256836 -0.000212910204 -795.205299582171 -0.000002325335 -795.205299352597 0.000000229575 -795.205299691403 -0.000000338807 -795.205299701051 -0.000000009648 -795.205299701670 -0.000000000618 -795.205299701779 -0.000000000109 -795.205299701807 -0.000000000028 -795.205299702 16 7.909303407873e+02 -4.872209048371e+03 1.774020850003e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212614 IEndB= 212614 NGot= 402653184 MDV= 402520967 LenX= 402520967 LenY= 402457022 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652428 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= 760000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 2.06D+02 7.53D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 4.07D+01 2.05D+00. 150 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 7.43D-02 2.19D-02. 150 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 1.52D-05 2.77D-04. 60 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 7.23D-10 1.86D-06. 3 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 5.33D-14 2.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 663 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.983 2.814 185.815 4.861 2.463 170.987 293.128 2.733 291.859 11.477 12.410 317.014 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6353.600S Thu Jun 8 08:35:23 2017 -18.75019 -13.97991 -9.93620 -9.92913 -9.91401 -9.91274 -9.90878 -9.90128 -9.89252 -9.89183 -9.89161 -9.88934 -9.88637 -9.88132 -9.87866 -9.87716 -9.87667 -9.87399 -9.86301 -0.92096 -0.82742 -0.78914 -0.71311 -0.68491 -0.68093 -0.66977 -0.64923 -0.63734 -0.61450 -0.59932 -0.55581 -0.55291 -0.54155 -0.53528 -0.52013 -0.49825 -0.48170 -0.43791 -0.43576 -0.42778 -0.41645 -0.41252 -0.40220 -0.39361 -0.38919 -0.37997 -0.37843 -0.37161 -0.36856 -0.35900 -0.34911 -0.34409 -0.34004 -0.33420 -0.33041 -0.32392 -0.32049 -0.31468 -0.31184 -0.31045 -0.30371 -0.30060 -0.29823 -0.29305 -0.28431 -0.28149 -0.27334 -0.25616 -0.24747 -0.24613 -0.23021 -0.19540 -0.18294 -0.15384 -0.00572 0.05738 0.07204 0.08522 0.08867 0.09149 0.09604 0.10178 0.10374 0.11097 0.11232 0.11721 0.12246 0.12890 0.13167 0.13464 0.13962 0.14120 0.14451 0.14830 0.15164 0.15349 0.16139 0.16346 0.16677 0.16997 0.17316 0.17450 0.18160 0.18209 0.18639 0.19014 0.19165 0.19263 0.19571 0.19857 0.20340 0.20579 0.20762 0.21034 0.21663 0.22155 0.22918 0.22998 0.23312 0.23947 0.24513 0.24894 0.25095 0.26821 0.27405 0.28064 0.28416 0.28921 0.29305 0.30309 0.30541 0.30907 0.31472 0.32153 0.32497 0.33136 0.33910 0.34643 0.35271 0.35645 0.35907 0.36603 0.38011 0.38311 0.38852 0.39434 0.40474 0.40902 0.41388 0.42461 0.43261 0.43963 0.44191 0.44623 0.45395 0.45899 0.46567 0.47474 0.48052 0.49506 0.49895 0.50422 0.50848 0.51667 0.53121 0.54291 0.55782 0.56725 0.58685 0.59128 0.63506 0.64559 0.65594 0.67558 0.71203 0.72090 0.74466 0.78060 0.79403 0.81198 0.83392 0.84043 0.87880 0.88981 0.90055 0.91617 0.92247 0.92990 0.94298 0.94782 0.96587 0.97134 0.97670 0.98902 1.00902 1.01489 1.02647 1.03610 1.05533 1.05808 1.06389 1.07272 1.08584 1.09286 1.09681 1.10466 1.11887 1.12371 1.13077 1.14122 1.14226 1.15024 1.16249 1.17806 1.18467 1.19560 1.20505 1.21762 1.23035 1.26144 1.27992 1.28296 1.30231 1.31149 1.33112 1.36860 1.37292 1.39298 1.40961 1.43305 1.52134 1.53173 1.78921 22.42773 22.50266 22.52964 22.55169 22.56029 22.57829 22.60144 22.63223 22.64445 22.64703 22.65159 22.66254 22.67377 22.68336 22.70622 22.72852 22.76666 31.54585 41.55194 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 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.274903 -0.111238 0.361144 -0.221211 -0.418663 -0.547729 -0.438375 0.621879 -0.772378 -0.773471 -0.474716 -0.636933 -0.233177 -0.243937 -0.393312 -0.323062 -0.327276 -0.673641 -0.673195 0.235601 0.227347 0.217137 0.237810 0.205847 0.210883 0.264195 0.201079 0.194920 0.225109 0.208869 0.212590 0.220805 0.228341 0.196639 0.190486 0.190841 0.195032 0.188111 0.222062 0.211021 0.202773 0.187778 0.207157 0.188139 0.213824 0.225252 0.205055 0.205942 0.225577 0.207968 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 O N C C C C C C C C C C C C C C C C C -0.274903 -0.111238 0.361144 0.014390 -0.191316 -0.092783 -0.021644 0.621879 -0.112184 -0.126903 -0.253911 -0.211953 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.3490 18.8926 26.5922 43.2893 62.6971 81.9576 92.4523 108.4148 118.0760 133.2286 165.7947 174.3829 194.3884 205.2851 216.5131 220.8997 249.0089 262.1077 282.5505 295.5874 307.9754 324.6135 348.5642 379.4477 384.5901 395.1249 424.3359 442.9639 458.1198 475.8993 487.5005 511.8507 594.8947 616.7851 676.4537 740.6100 760.3048 790.1233 795.8085 797.6317 805.0964 807.4183 841.1632 848.1318 883.9159 905.8649 915.2938 938.9778 941.7987 949.1908 960.7775 966.5170 984.4254 991.2509 1002.3364 1033.1390 1048.5928 1060.0971 1064.3183 1066.8535 1072.0003 1075.4058 1083.6232 1084.3943 1089.9332 1097.0596 1122.5887 1126.0964 1158.0469 1164.9219 1186.7095 1187.8859 1204.1827 1206.5505 1219.3846 1227.7898 1230.1249 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