Gaussian 09 GINC-KIMIK2064 CBGUSER 000213072 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 368.2570999999997 0 1 AuxInfo=1/0/N:20,21,29,16,18,17,19,27,28,12,14,13,15,25,26,11,8,9,10,24,23,22,7,6,5,4,3,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:51OOO1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s7;s2s7;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s1s3s5;s2s4s6;s5;s24;s24;s25;s26;s27s28;s8;s8;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s5;s6;s6;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5382.inp" -scrdir="/scratch/" chk=000213072.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000213072 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 24 24 25 25 26 26 27 27 28 28 29 8 22 11 23 22 23 22 24 44 23 45 46 8 9 10 11 30 31 12 14 13 15 32 33 16 34 17 35 18 36 19 37 20 38 21 39 20 40 21 41 42 43 25 26 27 47 28 48 29 49 29 50 51 1.4631 1.3895 1.4555 1.3912 1.2105 1.2123 1.3974 1.4326 1.0254 1.3854 1.0085 1.0086 1.5489 1.5283 1.5286 1.5504 1.1032 1.1096 1.4006 1.4067 1.4066 1.4008 1.1068 1.1065 1.3999 1.0882 1.3953 1.0903 1.3953 1.0908 1.3998 1.088 1.396 1.0888 1.3994 1.0891 1.3996 1.0894 1.3962 1.089 1.0881 1.088 1.41 1.4048 1.3954 1.0867 1.3957 1.0947 1.3988 1.09 1.3987 1.0905 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 22 22 24 23 23 45 8 8 8 9 9 10 1 1 1 7 7 30 7 7 12 7 7 13 2 2 2 7 7 32 9 9 16 10 10 17 9 9 18 10 10 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 1 3 2 2 4 5 5 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 22 23 24 44 44 45 46 46 9 10 11 10 11 11 7 30 31 30 31 31 12 14 14 13 15 15 7 32 33 32 33 33 16 34 34 17 35 35 18 36 36 19 37 37 20 38 38 21 39 39 20 40 40 21 41 41 18 42 42 19 43 43 3 5 5 4 6 6 25 26 26 27 47 47 28 48 48 29 49 49 29 50 50 28 51 51 116.2887 116.4634 124.6998 117.5223 117.7275 120.7079 119.0543 117.5254 111.1902 107.9056 108.4238 109.73 108.1363 111.4685 106.5144 104.3438 109.7882 112.676 111.7579 111.3527 122.5649 118.3468 119.0758 118.5655 122.3534 119.0645 108.085 110.4108 102.4467 112.3686 111.8415 111.1962 120.2794 121.2788 118.4393 120.493 119.9605 119.5447 120.4865 119.9717 119.5408 120.2773 121.1456 118.5745 120.3911 119.6 120.0088 120.1839 119.8539 119.9622 120.1736 119.8069 120.0186 120.4045 119.6088 119.9867 119.5906 120.2969 120.112 119.5734 120.1469 120.2797 123.8852 106.2653 129.8483 124.2129 108.2427 127.445 117.0534 122.1586 120.7872 119.038 121.0567 119.9053 119.0483 120.6872 120.2645 120.6282 119.483 119.8889 120.7305 119.3517 119.9178 119.7678 120.1047 120.1275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 8 8 23 23 23 11 11 24 24 44 44 22 22 44 44 45 45 46 46 9 9 9 10 10 10 11 11 11 8 8 10 10 11 11 8 8 9 9 11 11 8 8 8 9 9 9 10 10 10 7 7 14 14 7 7 12 12 7 7 15 15 7 7 13 13 9 9 34 34 10 10 35 35 9 9 36 36 10 10 37 37 12 12 38 38 13 13 39 39 14 14 40 40 15 15 41 41 5 5 26 26 5 5 25 25 24 24 47 47 24 24 48 48 25 25 49 49 26 26 50 50 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 8 8 8 22 22 11 11 11 23 23 22 22 22 22 24 24 24 24 23 23 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 7 30 31 3 5 7 32 33 4 6 1 3 1 3 25 26 25 26 2 4 2 4 1 30 31 1 30 31 1 30 31 12 14 12 14 12 14 13 15 13 15 13 15 2 32 33 2 32 33 2 32 33 16 34 16 34 18 36 18 36 17 35 17 35 19 37 19 37 20 38 20 38 21 39 21 39 20 40 20 40 21 41 21 41 18 42 18 42 19 43 19 43 16 42 16 42 17 43 17 43 27 47 27 47 28 48 28 48 29 49 29 49 29 50 29 50 28 51 28 51 27 51 27 51 133.1396 -107.4632 11.9701 2.5266 -177.8407 -110.0621 13.2142 131.7169 -4.9228 178.4703 -178.4449 1.1579 -1.0916 178.5112 177.9714 -2.3628 0.623 -179.7111 -9.3303 174.2041 -170.2132 13.3211 176.5056 62.6819 -63.5916 56.124 -57.6998 176.0268 -64.7417 -178.5655 55.1611 11.8782 -169.4198 131.176 -50.122 -107.0469 71.6551 75.5062 -102.9963 -45.7881 135.7095 -165.5496 15.9479 -60.7535 177.1658 51.2805 59.9119 -62.1688 171.9459 -179.3883 58.5309 -67.3544 179.3054 -0.1202 0.6125 -178.8131 -179.117 0.5199 -0.3687 179.2682 -179.1114 1.3764 -0.5587 179.9291 179.1943 -0.2092 0.6991 -178.7045 -0.3903 179.7187 179.0514 -0.8397 0.0867 -179.865 179.6009 -0.3508 -0.1016 179.546 -179.74 -0.0924 -0.3716 179.6623 179.0471 -0.9189 -0.0852 -179.8457 179.8054 0.0449 0.249 -179.8126 -179.7993 0.139 0.3297 -179.9093 -179.3172 0.4439 -0.1076 179.9542 179.8583 -0.0799 179.598 -0.4218 -0.0727 179.9075 -179.5995 0.4074 0.054 -179.939 0.0439 -179.9767 -179.9365 0.0428 -0.0063 179.9879 179.9868 -0.019 0.0027 179.995 -179.9766 0.0158 -0.0219 179.9857 179.9838 -0.0085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 273 306 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 51 51 51 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= 23871 NPrTT= 122940 LenC2= 19538 LenP2D= 59431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 6.11D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 273 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00143 0.00275 0.00459 0.00560 0.00738 0.01058 0.01215 0.01392 0.01445 0.01536 0.01637 0.01788 0.01813 0.01880 0.01901 0.01977 0.02029 0.02045 0.02059 0.02077 0.02084 0.02089 0.02094 0.02102 0.02105 0.02106 0.02109 0.02112 0.02118 0.02119 0.02121 0.02123 0.02125 0.02128 0.02130 0.02132 0.02134 0.02143 0.02157 0.05181 0.05321 0.05446 0.05512 0.05681 0.05969 0.06086 0.07353 0.08652 0.11382 0.11608 0.13547 0.13692 0.15554 0.15871 0.15926 0.15952 0.15992 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16014 0.16027 0.16037 0.16047 0.16289 0.16646 0.21425 0.21911 0.21970 0.21999 0.22002 0.22007 0.22019 0.22589 0.23123 0.23513 0.23640 0.23740 0.24919 0.24963 0.25220 0.25355 0.25406 0.26166 0.26810 0.27729 0.28933 0.29580 0.30184 0.32224 0.32778 0.33028 0.33222 0.33371 0.34206 0.34726 0.34762 0.34795 0.34820 0.34888 0.34924 0.34936 0.34966 0.35040 0.35042 0.35065 0.35126 0.35198 0.35275 0.35770 0.37578 0.40339 0.41027 0.41437 0.41510 0.41621 0.41716 0.42015 0.43427 0.44186 0.44789 0.44964 0.45242 0.45380 0.45599 0.45824 0.45927 0.45942 0.45980 0.46185 0.46201 0.46260 0.46325 0.46997 0.47639 0.48886 0.51131 0.60755 0.85881 0.99245 RFO step: Lambda=-3.08759930D-08. 1 2 3 0.00167309 0.00000160 0.00000000 0.00000072 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 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 2.79783 2.66450 2.79231 2.67315 2.37344 2.37117 2.61557 2.68787 1.93233 2.59982 1.92167 1.91926 2.92951 2.92862 2.92962 2.94145 2.08724 2.08439 2.67862 2.68307 2.68340 2.67801 2.08603 2.08242 2.67349 2.06847 2.66431 2.07249 2.66331 2.07143 2.67310 2.06819 2.66727 2.07120 2.67353 2.07085 2.67359 2.07036 2.66764 2.07132 2.07065 2.07056 2.68502 2.68360 2.66327 2.07422 2.66748 2.06331 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0.00000 0.00017 0.00000 -0.00004 -0.00013 -0.00010 0.00011 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00003 0.00004 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00009 -0.00003 -0.00005 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00151 -0.00152 -0.00156 -0.00044 -0.00046 0.00283 0.00277 0.00288 -0.00057 -0.00033 -0.00069 -0.00071 -0.00022 -0.00023 0.00080 0.00078 0.00031 0.00029 -0.00013 0.00012 -0.00028 -0.00004 -0.00009 -0.00005 -0.00014 -0.00018 -0.00014 -0.00023 -0.00009 -0.00005 -0.00014 0.00154 0.00129 0.00159 0.00134 0.00159 0.00135 -0.00066 -0.00088 -0.00075 -0.00097 -0.00078 -0.00100 -0.00023 -0.00025 -0.00023 -0.00020 -0.00023 -0.00021 -0.00015 -0.00017 -0.00015 -0.00015 -0.00024 0.00009 0.00000 0.00014 0.00017 -0.00010 -0.00007 -0.00024 -0.00023 -0.00003 -0.00002 0.00021 0.00028 0.00000 0.00006 0.00000 -0.00002 0.00009 0.00006 0.00004 0.00001 0.00003 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00004 0.00002 -0.00002 -0.00004 -0.00009 -0.00004 -0.00006 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00008 0.00003 0.00008 0.00003 -0.00003 -0.00004 -0.00002 -0.00003 0.00003 0.00004 0.00005 0.00007 0.00002 -0.00004 0.00000 -0.00006 -0.00005 -0.00002 -0.00006 -0.00003 -0.00005 -0.00004 0.00001 0.00002 -0.00001 0.00003 -0.00004 0.00000 0.00006 0.00002 0.00004 0.00000 2.79790 2.66451 2.79230 2.67323 2.37344 2.37113 2.61558 2.68786 1.93234 2.59984 1.92167 1.91927 2.92945 2.92867 2.92955 2.94152 2.08726 2.08438 2.67866 2.68305 2.68341 2.67798 2.08604 2.08242 2.67348 2.06846 2.66429 2.07250 2.66331 2.07142 2.67313 2.06820 2.66728 2.07121 2.67356 2.07086 2.67358 2.07037 2.66763 2.07132 2.07065 2.07056 2.68502 2.68359 2.66327 2.07422 2.66748 2.06331 2.67301 2.07039 2.67161 2.07087 2.06926 2.00475 2.02798 2.23120 2.00265 2.04921 2.10233 2.07064 2.10968 1.92270 1.89832 1.89121 1.92409 1.89439 1.93297 1.87224 1.89587 1.89241 1.94767 1.94319 1.91073 2.14886 2.07117 2.06286 2.07273 2.14805 2.06205 1.90333 1.89827 1.84788 1.94989 1.93274 1.92844 2.10898 2.10926 2.06494 2.11468 2.08411 2.08427 2.11429 2.08491 2.08397 2.10963 2.10712 2.06644 2.10079 2.08702 2.09537 2.09761 2.08997 2.09558 2.09756 2.08886 2.09677 2.10133 2.08730 2.09455 2.08184 2.10087 2.10047 2.08103 2.10087 2.10128 2.16726 1.87729 2.23864 2.17936 1.89956 2.20414 2.04694 2.14533 2.09092 2.09811 2.09246 2.09262 2.08075 2.08834 2.11409 2.10027 2.08473 2.09819 2.11655 2.07486 2.09177 2.07977 2.10065 2.10276 3.04126 -1.13422 0.94084 -0.06073 3.07860 -2.10203 0.02834 2.10091 -0.07565 3.08198 3.12577 -0.01820 -0.03363 3.10558 3.12983 -0.01207 0.00646 -3.13545 -0.04038 3.11753 3.13621 0.01094 3.09817 1.02357 -1.11717 0.98751 -1.08710 3.05535 -1.11500 3.09358 0.95285 0.16164 -3.00635 2.25680 -0.91120 -1.90642 1.20877 1.24159 -1.87069 -0.86822 2.30269 -2.96508 0.20583 -1.08357 3.10073 0.94307 1.00430 -1.09458 3.03094 3.11881 1.01992 -1.13774 3.12465 -0.01675 0.00934 -3.13207 -3.11893 0.02847 -0.00242 -3.13821 -3.10736 0.05105 0.00637 -3.11840 3.11361 -0.02887 0.00117 -3.14132 -0.00920 3.13517 3.13221 -0.00660 -0.00741 3.14139 3.11736 -0.01703 -0.00472 3.13587 3.13107 -0.01153 -0.00772 3.13432 3.13475 -0.00640 0.00190 -3.13882 3.14070 -0.00002 0.00077 -3.13572 3.13514 -0.00135 0.00498 -3.13749 -3.13560 0.00511 0.00669 -3.14000 -3.13535 0.00114 3.14121 -0.00114 -0.00008 3.14075 -3.14067 0.00368 0.00060 -3.13823 -0.00046 3.14092 -3.14129 0.00009 -0.00060 -3.14088 3.13819 -0.00209 0.00047 3.14129 -3.14091 -0.00009 0.00007 -3.14075 3.14033 -0.00049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000008 0.007357 0.001673 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.923595e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 24 24 25 25 26 26 27 27 28 28 29 8 22 11 23 22 23 22 24 44 23 45 46 8 9 10 11 30 31 12 14 13 15 32 33 16 34 17 35 18 36 19 37 20 38 21 39 20 40 21 41 42 43 25 26 27 47 28 48 29 49 29 50 51 1.4805 1.41 1.4776 1.4146 1.256 1.2548 1.3841 1.4224 1.0225 1.3758 1.0169 1.0156 1.5502 1.5498 1.5503 1.5565 1.1045 1.103 1.4175 1.4198 1.42 1.4171 1.1039 1.102 1.4147 1.0946 1.4099 1.0967 1.4094 1.0962 1.4145 1.0944 1.4115 1.096 1.4148 1.0958 1.4148 1.0956 1.4117 1.0961 1.0957 1.0957 1.4208 1.4201 1.4093 1.0976 1.4116 1.0919 1.4145 1.0956 1.4138 1.0959 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 11 22 22 24 23 23 45 8 8 8 9 9 10 1 1 1 7 7 30 7 7 12 7 7 13 2 2 2 7 7 32 9 9 16 10 10 17 9 9 18 10 10 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 1 3 2 2 4 5 5 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 22 23 24 44 44 45 46 46 9 10 11 10 11 11 7 30 31 30 31 31 12 14 14 13 15 15 7 32 33 32 33 33 16 34 34 17 35 35 18 36 36 19 37 37 20 38 38 21 39 39 20 40 40 21 41 41 18 42 42 19 43 43 3 5 5 4 6 6 25 26 26 27 47 47 28 48 48 29 49 49 29 50 50 28 51 51 114.8579 116.1931 127.8395 114.7433 117.4094 120.4542 118.6379 120.8767 110.1596 108.7662 108.3626 110.2394 108.5394 110.7524 107.2713 108.6275 108.4318 111.5927 111.332 109.4757 123.1255 118.6652 118.193 118.7596 123.0728 118.1468 109.0432 108.7634 105.8781 111.7278 110.7436 110.4849 120.8356 120.8533 118.3111 121.1621 119.4098 119.4212 121.1405 119.458 119.4006 120.8724 120.7289 118.3987 120.3675 119.5761 120.0562 120.1843 119.7456 120.0688 120.1808 119.6827 120.1365 120.3979 119.5941 120.008 119.2799 120.3714 120.3487 119.2341 120.3719 120.3935 124.1697 107.5627 128.2674 124.8689 108.8369 126.2873 117.2805 122.9187 119.8007 120.2128 119.8885 119.8987 119.2182 119.6526 121.1289 120.3364 119.4466 120.2169 121.2694 118.8809 119.8496 119.1624 120.3583 120.4793 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 8 8 23 23 23 11 11 24 24 44 44 22 22 44 44 45 45 46 46 9 9 9 10 10 10 11 11 11 8 8 10 10 11 11 8 8 9 9 11 11 8 8 8 9 9 9 10 10 10 7 7 14 14 7 7 12 12 7 7 15 15 7 7 13 13 9 9 34 34 10 10 35 35 9 9 36 36 10 10 37 37 12 12 38 38 13 13 39 39 14 14 40 40 15 15 41 41 5 5 26 26 5 5 25 25 24 24 47 47 24 24 48 48 25 25 49 49 26 26 50 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 8 8 8 22 22 11 11 11 23 23 22 22 22 22 24 24 24 24 23 23 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 7 30 31 3 5 7 32 33 4 6 1 3 1 3 25 26 25 26 2 4 2 4 1 30 31 1 30 31 1 30 31 12 14 12 14 12 14 13 15 13 15 13 15 2 32 33 2 32 33 2 32 33 16 34 16 34 18 36 18 36 17 35 17 35 19 37 19 37 20 38 20 38 21 39 21 39 20 40 20 40 21 41 21 41 18 42 18 42 19 43 19 43 16 42 16 42 17 43 17 43 27 47 27 47 28 48 28 48 29 49 29 49 29 50 29 50 28 51 28 51 27 51 27 174.338 -64.899 53.9955 -3.4542 176.4171 -120.5997 1.4646 120.2084 -4.3014 176.6036 179.1333 -1.0023 -1.9143 177.9501 179.2804 -0.7362 0.3521 -179.6644 -2.3065 178.6146 179.7078 0.6289 177.5172 58.6491 -64.001 56.59 -62.2782 175.0718 -63.8796 177.2523 54.6022 9.1733 -172.3253 129.2141 -52.2844 -109.3214 69.18 71.1757 -107.132 -49.7025 131.9899 -169.8417 11.8507 -62.0708 177.6734 54.0473 57.554 -62.7018 173.6721 178.7031 58.4473 -65.1788 179.0383 -0.9462 0.5302 -179.4543 -178.7093 1.6217 -0.1332 -179.8022 -178.0249 2.9385 0.3667 -178.6699 178.3846 -1.6702 0.0672 -179.9876 -0.5273 179.6334 179.4576 -0.3817 -0.4264 179.9878 178.6101 -0.9757 -0.2713 179.6709 179.3979 -0.6599 -0.4445 179.582 179.6091 -0.3644 0.1136 -179.8389 179.9522 -0.0004 0.0446 -179.6638 179.6291 -0.0793 0.2807 -179.7667 -179.6613 0.2913 0.3853 -179.9065 -179.6414 0.0669 179.9766 -0.0679 -0.0074 179.9481 -179.9484 0.2131 0.0346 -179.8038 -0.0238 179.9624 -179.9793 0.0069 -0.0315 -179.9568 179.8045 -0.1208 0.0271 179.9806 -179.959 -0.0055 0.0007 -179.9527 179.9253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.2570999999997 AuxInfo=1/0/N:20,21,29,16,18,17,19,27,28,12,14,13,15,25,26,11,8,9,10,24,23,22,7,6,5,4,3,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:51OOO1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s7;s2s7;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s1s3s5;s2s4s6;s5;s24;s24;s25;s26;s27s28;s8;s8;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s5;s6;s6;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2526993 0.0962468 0.0791469 -14.01787 -10.05211 -10.04415 -9.95498 -9.95311 -9.95155 -9.93195 -9.91426 -9.91327 -9.90713 -9.90556 -9.90377 -9.90300 -9.90253 -9.90250 -9.90241 -9.90217 -9.90204 -9.90125 -9.90007 -9.89998 -9.89812 -9.89788 -9.89630 -1.03310 -1.02137 -0.95150 -0.94051 -0.87172 -0.83581 -0.80082 -0.78026 -0.77773 -0.74659 -0.69025 -0.68240 -0.68179 -0.67958 -0.67462 -0.66514 -0.64702 -0.59806 -0.57475 -0.56282 -0.55616 -0.54704 -0.54050 -0.53377 -0.52034 -0.50865 -0.50401 -0.49081 -0.48268 -0.47347 -0.46677 -0.45610 -0.44199 -0.43615 -0.42846 -0.41493 -0.41241 -0.40358 -0.40235 -0.39797 -0.39593 -0.39075 -0.38817 -0.38591 -0.38333 -0.37564 -0.37450 -0.37360 -0.36303 -0.35457 -0.35104 -0.33777 -0.32900 -0.32235 -0.32102 -0.31588 -0.30800 -0.30619 -0.30421 -0.30229 -0.29444 -0.28388 -0.27853 -0.25720 -0.24714 -0.24206 -0.23579 -0.23242 -0.23003 -0.22927 -0.22751 -0.22592 -0.21221 -0.19614 -0.04094 -0.03952 -0.03809 -0.03574 -0.03490 -0.02811 0.00691 0.01065 0.04794 0.05112 0.06661 0.08189 0.08765 0.09260 0.09669 0.09991 0.10607 0.10959 0.11072 0.11698 0.12079 0.12680 0.13485 0.13590 0.13697 0.13793 0.14043 0.14076 0.14313 0.14741 0.15566 0.16049 0.16860 0.17381 0.17691 0.18153 0.18447 0.18999 0.20155 0.20791 0.21282 0.21414 0.21819 0.22465 0.22661 0.22923 0.23779 0.24648 0.25497 0.25590 0.26203 0.26358 0.26805 0.27165 0.27684 0.28033 0.28285 0.28591 0.28873 0.29193 0.29597 0.30274 0.30684 0.30948 0.32134 0.32644 0.33003 0.33534 0.34119 0.34525 0.34680 0.35909 0.36156 0.36237 0.36715 0.36780 0.37024 0.37664 0.37794 0.38147 0.38403 0.38783 0.39478 0.39686 0.39781 0.40143 0.40317 0.40858 0.41525 0.42094 0.42265 0.42630 0.43044 0.43285 0.44036 0.44487 0.44608 0.45103 0.45624 0.46776 0.47318 0.47653 0.48363 0.48956 0.49390 0.50270 0.50437 0.51302 0.51951 0.52399 0.53228 0.54577 0.55364 0.56097 0.56973 0.58561 0.59173 0.59698 0.60396 0.61331 0.61645 0.62186 0.62748 0.63509 0.63702 0.64091 0.65014 0.65357 0.65936 0.66206 0.66499 0.67502 0.69506 0.71760 0.72516 0.72933 0.74091 0.74386 0.75920 0.77012 0.79665 0.81251 0.81661 0.83347 0.84861 0.85482 0.85640 0.87082 0.88775 0.90033 0.91115 0.91973 0.92439 0.93147 0.93343 0.93842 0.94121 0.95368 0.96461 0.97248 0.97510 0.98401 0.99129 0.99627 1.01454 1.02416 1.03250 1.04103 1.04847 1.06322 1.06943 1.07760 1.10931 1.11494 1.12963 1.14452 1.14908 1.15369 1.17346 1.17890 1.20164 1.21339 1.22938 1.24622 1.26859 1.28681 1.29867 1.32387 1.34696 1.35842 1.39229 1.40133 1.45543 1.46595 1.50032 1.50473 1.53826 1.54535 1.67997 1.69484 1.78202 1.85145 22.28792 22.30894 22.38178 22.40157 22.40633 22.54044 22.54836 22.56097 22.56368 22.57152 22.57997 22.58983 22.61599 22.64131 22.66489 22.68334 22.69432 22.70118 22.70686 22.77674 22.78848 22.80437 22.80781 31.45485 31.50194 41.51728 41.54603 41.55511 41.56365 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 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-0.03037 0.05439 0.00654 0.03496 0.02437 0.37489 0.11087 0.62237 0.35404 -0.46935 -0.24366 -0.25998 0.14034 0.55225 -0.35246 0.14206 0.06079 -0.18658 -0.32219 -0.34999 0.02558 0.01914 -0.16885 0.22903 0.20796 -0.38478 0.50046 -0.07124 0.39588 0.07903 -0.03550 -0.05340 0.05386 -0.03140 -0.01458 0.01977 -0.00859 -0.00057 -0.00226 -0.00119 -0.00033 -0.01276 0.00401 0.00011 -0.00017 0.00035 0.00069 0.00013 0.00640 0.00010 -0.00023 0.00007 -0.00009 0.00016 -0.00001 0.01225 0.00014 -0.00071 0.00003 0.00023 0.00050 0.00015 -0.00027 -0.00098 0.00005 -0.00004 -0.00006 0.00000 0.00070 0.00000 0.00060 -0.00001 -0.00139 0.00001 0.00002 0.00007 0.00002 0.00003 -0.00032 0.00199 -0.00001 0.00001 -0.00001 0.00008 -0.00004 0.00202 -0.00002 0.00003 -0.00001 0.00003 0.00003 0.00184 -0.00067 0.00216 0.00000 -0.00495 -0.00089 -0.00745 0.00021 -0.00048 -0.00010 -0.00025 -0.00005 0.00592 0.00023 -0.00038 -0.00186 -0.00141 -0.00358 -0.00711 0.00529 -0.00222 0.00585 0.00383 0.00354 -0.00121 0.00076 -0.00566 0.00008 0.00521 -0.01093 -0.02285 0.00026 -0.01950 -0.00641 0.07615 -0.03224 0.02472 -0.01205 -0.00824 -0.02196 -0.00016 0.00108 0.00253 -0.05199 0.04859 -0.02661 -0.03522 0.00578 -0.00701 0.01631 0.02201 0.00129 0.00319 -0.01107 0.01904 0.11708 -0.01681 0.14561 0.01918 -0.01577 -0.01183 0.00320 0.00269 -0.00967 0.00167 -0.00553 -0.00693 0.03021 -0.00553 0.00210 0.00137 -0.00001 0.00753 0.00367 -0.00189 -0.00022 0.00020 -0.00070 0.00038 -0.00023 -0.00144 0.00108 -0.00025 -0.00112 0.01468 -0.01442 0.09481 -0.07537 -0.05183 -0.07678 0.38767 0.45227 0.20363 0.07364 0.00073 0.13124 -0.07178 0.09774 -0.44092 0.41384 -0.05995 -0.03496 0.01077 -0.18273 -0.06603 -0.06914 0.05845 0.21562 0.29328 0.48995 0.02342 -0.02179 0.11041 -0.30590 0.54400 -0.00048 -0.08367 -0.37291 -0.45010 0.07048 -0.18293 0.23681 -0.02593 -0.27453 0.08809 0.00166 -0.10995 -0.07912 -0.07019 -0.06577 0.03371 0.04103 0.05833 0.68065 0.19206 0.66796 -0.30585 0.95329 -0.52065 -0.10775 -0.23314 -0.11425 0.01070 0.20547 -0.22829 0.63374 -0.26934 -0.13821 0.94390 -0.37739 -0.57958 -0.47252 1.04199 0.19923 -0.92222 0.74623 1.06979 -1.16985 -0.57853 -0.93689 -0.26775 -0.39443 0.10513 -0.05535 0.56535 -0.03019 0.10312 0.09014 0.27652 -0.19055 0.04258 0.47990 -0.15561 0.04992 0.08123 -0.06659 -0.16496 -0.04928 0.03093 -0.09091 -0.10428 -0.10840 -0.03627 0.10173 0.02990 0.04351 0.00949 0.05119 -0.31338 -0.15822 0.39210 0.31567 -0.28306 -1.74246 -1.05555 -1.84982 -0.91058 -1.92141 -0.91334 -0.11047 0.46381 0.65312 0.16942 0.57669 0.27613 0.11381 0.20574 1.02576 0.18991 -0.44413 -0.09460 0.04894 -0.27109 0.26397 -0.28011 0.03221 0.23180 -0.45150 0.05488 -0.03621 0.13366 -0.10873 0.00912 -0.29338 0.09281 0.34997 -0.32472 -0.26002 -0.00748 -0.00724 -0.22593 -0.17500 0.24030 0.06802 1.14144 -0.34476 -0.19598 0.18715 -0.05165 -0.46370 -0.65395 0.17816 -0.18563 0.16265 0.18891 0.17425 -0.13143 -0.14954 -0.92155 -0.30789 -1.63428 -0.80691 1.53436 0.72773 0.75274 -0.43236 -1.81080 1.14351 -0.52663 -0.21723 0.73757 1.43130 0.91692 -0.03611 -0.24480 1.11204 -0.97281 -0.77724 1.36528 -1.29351 0.14713 -1.41484 -0.36948 0.17752 0.04546 -0.01249 0.10310 0.02331 -0.05510 0.02297 -0.00451 -0.01011 -0.00433 0.00545 0.15634 -0.04634 -0.00162 0.00213 -0.00593 -0.00279 -0.00228 -0.00138 -0.00040 -0.01321 0.00219 -0.00254 -0.00028 -0.00127 -0.04221 -0.00284 0.00219 0.00164 -0.04358 0.00290 -0.00198 0.00757 0.00361 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 0.0944 -0.8965 0.8297 1.2251 -159.3071 -150.3803 -167.6991 -4.4965 -14.9100 13.8057 -0.1783 8.7485 -8.5703 -4.4965 -14.9100 13.8057 57.7442 40.9464 1.5370 -19.0711 6.5429 4.4191 -4.7629 -21.4434 18.2937 -4.1808 -11732.0239 -3399.3473 -1378.9657 -39.6282 -142.0861 -138.5123 -118.2630 44.5669 -198.2103 -2726.0057 -2482.5186 -915.0737 133.2203 -34.5309 -27.3279 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.2570999999997 AuxInfo=1/0/N:20,21,29,16,18,17,19,27,28,12,14,13,15,25,26,11,8,9,10,24,23,22,7,6,5,4,3,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:51OOO1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s7;s2s7;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s1s3s5;s2s4s6;s5;s24;s24;s25;s26;s27s28;s8;s8;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s5;s6;s6;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2433661 0.0865779 0.0759830 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= 313 314 314 314 314 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 23871 NPrTT= 122940 LenC2= 19203 LenP2D= 58164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 6.20D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 309 309 310 311 311 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1297.86640645518 -1297.81862195969 0.047784495491 -1298.22296893572 -0.404346976033 -1298.19690075664 0.026068179084 -1298.35980715500 -0.162906398360 -1298.39854578220 -0.038738627198 -1298.39958328280 -0.001037500608 -1298.39979357723 -0.000210294425 -1298.39982443240 -0.000030855173 -1298.40001383122 -0.000189398816 -1298.40002799661 -0.000014165393 -1298.40002085961 0.000007137000 -1298.40002966873 -0.000008809117 -1298.40002996983 -0.000000301109 -1298.40002997585 -0.000000006011 -1298.40002997606 -0.000000000214 -1298.40002997605 0.000000000009 -1298.40002997609 -0.000000000035 -1298.40002998 18 1.293286779962e+03 -8.385011630114e+03 3.115259596784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 402653184 MDV= 402424387 LenX= 402424387 LenY= 402312390 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. 3.71303431e-02 -3.52699500e-01 3.26412946e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 -0.003887871 -0.007722242 -0.006292835 0.008806430 0.002760654 0.008255263 0.006815975 0.054870680 0.034319314 -0.045483729 -0.009744569 -0.041334805 0.007661111 0.010026459 0.005699356 -0.005891474 -0.003559372 0.000197430 0.001831856 -0.000398655 0.000789416 -0.002150535 0.000064014 0.002367038 0.006465444 -0.002664577 -0.002736948 -0.000491079 0.006994275 0.001341402 0.010225602 -0.003801280 -0.001900248 0.003984024 0.002600403 0.004618789 -0.001597247 0.000545623 0.004542725 -0.000923885 -0.001573640 -0.004795806 0.003219034 0.002239004 -0.004552424 -0.000952914 0.004586461 0.009234458 -0.003942546 -0.006309619 0.006680274 -0.006855181 -0.002368910 -0.006952742 0.004412326 -0.002063675 -0.008913144 -0.009190106 0.002633541 0.003260975 -0.000519218 -0.010006651 -0.002832936 0.007706676 -0.054192786 -0.036612005 0.034946190 0.025384346 0.034069515 -0.019175643 -0.010847827 -0.002959933 -0.001287726 0.000564193 0.000550360 -0.007620844 0.009644032 0.007778018 0.007099662 -0.006898958 -0.005947411 0.004106522 0.006554605 0.003353592 0.011000881 0.003993311 -0.000020139 -0.006642618 0.002947959 0.001486222 0.000637390 -0.004880288 -0.001184675 0.001249867 -0.000253383 0.002157637 -0.004135086 -0.005403417 -0.001734158 0.003480063 0.000011882 0.002176262 -0.001948838 0.001729462 0.002853510 0.000809069 -0.001676397 -0.002428853 0.001199460 0.003204863 -0.002135885 -0.000738351 0.002314079 0.004416489 -0.002115168 -0.003151798 0.002769135 -0.003330208 -0.000678274 -0.002553178 0.001926109 -0.001637912 -0.004250689 -0.004783500 0.001460082 0.001826159 -0.000263153 -0.005119736 -0.001653376 -0.002493361 0.003739801 0.002946597 0.008233580 -0.002275361 0.004415438 -0.005714144 0.004416342 -0.004975325 -0.003323159 -0.005473286 -0.002701560 0.000899956 -0.002588152 -0.001899677 0.002588614 -0.002239284 -0.001984112 0.000857668 0.002923120 0.001642677 0.005294079 0.001320862 -0.000395189 0.054870680 0.011049163 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1298.41587919045 -1298.41591408498 -0.000034894530 -1298.41591401771 0.000000067272 -1298.41591419218 -0.000000174473 -1298.41591422888 -0.000000036691 -1298.41591423428 -0.000000005408 -1298.41591423446 -0.000000000177 -1298.41591423445 0.000000000013 -1298.41591423448 -0.000000000030 -1298.41591423 9 1.292013064864e+03 -8.264132487787e+03 3.055557298766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 402653184 MDV= 402424387 LenX= 402424387 LenY= 402312390 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804934 -18.797609 -18.754734 -18.744527 -14.049634 -14.027122 -10.053283 -10.048685 -9.959758 -9.957117 -9.952557 -9.940396 -9.921457 -9.919923 -9.912142 -9.910749 -9.909182 -9.908315 -9.908210 -9.908001 -9.907358 -9.907275 -9.906897 -9.906381 -9.905336 -9.905312 -9.903857 -9.903013 -9.901524 -1.014623 -1.003885 -0.934031 -0.925296 -0.876471 -0.838958 -0.794950 -0.774462 -0.773338 -0.743507 -0.689937 -0.679336 -0.678680 -0.676519 -0.672767 -0.663043 -0.643835 -0.596464 -0.576370 -0.563033 -0.555733 -0.545079 -0.540088 -0.535489 -0.520481 -0.509918 -0.503352 -0.493951 -0.481554 -0.474727 -0.462151 -0.452530 -0.441607 -0.436330 -0.424684 -0.415287 -0.411833 -0.402971 -0.400593 -0.397637 -0.391702 -0.389174 -0.387206 -0.383396 -0.380495 -0.374266 -0.373731 -0.371774 -0.362438 -0.355466 -0.349185 -0.332132 -0.326937 -0.324425 -0.319080 -0.318495 -0.309140 -0.306125 -0.305282 -0.300882 -0.296185 -0.284843 -0.277230 -0.256321 -0.245641 -0.237095 -0.234769 -0.231036 -0.229233 -0.228285 -0.227155 -0.225670 -0.214164 -0.197660 -0.046933 -0.043540 -0.042146 -0.039640 -0.039469 -0.032838 -0.003849 0.004138 0.038118 0.045246 0.061036 0.076168 0.082118 0.085747 0.089707 0.096649 0.100009 0.103517 0.103760 0.113063 0.115543 0.128014 0.130468 0.131018 0.135425 0.136542 0.137203 0.138956 0.141279 0.145618 0.150119 0.155243 0.159470 0.166823 0.174620 0.178744 0.180660 0.186414 0.198007 0.203383 0.205420 0.211477 0.216625 0.219410 0.222227 0.224961 0.236020 0.240511 0.249967 0.252124 0.257080 0.258773 0.262566 0.266558 0.272359 0.274447 0.275110 0.278087 0.279838 0.284774 0.291598 0.298443 0.301474 0.303172 0.319287 0.322373 0.330214 0.334396 0.338240 0.341028 0.344390 0.354229 0.356627 0.358608 0.360371 0.361375 0.365737 0.368986 0.370102 0.373901 0.380598 0.382675 0.388170 0.392526 0.393741 0.395104 0.399786 0.404844 0.409876 0.414658 0.416008 0.420674 0.424813 0.427399 0.428987 0.432876 0.435034 0.439916 0.443696 0.452710 0.461243 0.469212 0.472055 0.474692 0.482244 0.484532 0.490098 0.493331 0.506311 0.508977 0.514620 0.520711 0.524739 0.550353 0.564501 0.574739 0.581904 0.590114 0.597201 0.603490 0.607827 0.611281 0.616191 0.620999 0.623367 0.624480 0.633091 0.635952 0.646536 0.652906 0.662425 0.666154 0.682681 0.702808 0.713169 0.718148 0.725742 0.734655 0.747765 0.757955 0.780782 0.798670 0.806238 0.814064 0.826503 0.834535 0.838255 0.864599 0.881923 0.890161 0.904821 0.910277 0.914921 0.919559 0.926384 0.934309 0.938966 0.948774 0.952389 0.962342 0.972434 0.973998 0.982480 0.993020 1.010976 1.015192 1.022682 1.033470 1.044698 1.050085 1.064979 1.071487 1.103912 1.110921 1.132730 1.137005 1.147042 1.151005 1.165960 1.176201 1.188228 1.202360 1.216132 1.234004 1.267764 1.283205 1.290449 1.313208 1.338616 1.363076 1.383412 1.390646 1.445366 1.459975 1.500915 1.504665 1.523853 1.537851 1.676736 1.683930 1.756343 1.813269 22.288001 22.310304 22.359820 22.389550 22.399479 22.535397 22.542318 22.555605 22.557261 22.564452 22.570302 22.580796 22.609281 22.630495 22.655431 22.671672 22.683746 22.694009 22.696042 22.765357 22.768344 22.781747 22.789957 31.442708 31.493226 41.519990 41.532164 41.540048 41.548711 29.115795 29.116082 29.117379 29.117633 22.044425 22.046068 15.958624 15.960528 15.957281 15.957264 15.957078 15.956411 15.954742 15.954621 15.954865 15.956237 15.955411 15.954958 15.955003 15.956011 15.955139 15.955898 15.954384 15.956018 15.955507 15.954193 15.956210 15.954078 15.954605 2.406811 2.422839 2.753967 2.772168 2.040678 2.071117 1.481829 1.493240 1.550081 1.542801 1.681574 1.578592 1.604571 1.605408 1.641868 1.694311 1.724317 1.706008 1.581103 1.458572 1.526234 1.530756 1.531116 1.640218 1.644262 1.494898 1.514290 1.447836 1.263486 1.224653 1.339588 1.338796 1.350276 1.350894 1.393135 1.464072 1.418217 1.589282 1.600453 1.365193 1.552243 1.433569 1.448940 1.986014 1.547552 1.297627 1.290996 1.306821 1.518006 1.490180 1.484893 1.224349 1.223394 1.588043 1.457300 1.206278 1.509043 1.386441 1.581428 1.598044 1.472935 1.704896 1.473682 2.283745 2.207012 1.904168 2.177871 1.554257 2.161679 1.138951 1.359317 1.219002 1.275597 1.560302 1.701895 1.430259 1.456633 1.375327 1.426281 1.443945 2.418317 2.147460 1.889629 2.133435 1.536334 1.614563 1.382572 1.521732 1.617971 1.353804 1.390456 1.688865 1.335718 1.667296 1.542833 1.539623 1.344925 1.186286 1.258670 1.270878 1.201157 1.279863 1.419038 1.427756 1.841356 1.407752 1.711455 1.559053 1.459141 1.549926 1.600794 1.428201 1.836500 1.051274 1.413222 1.486903 1.478616 1.374429 1.244351 1.224561 1.350190 1.361156 1.322725 1.297496 1.456304 1.421256 1.746690 1.853728 1.462891 1.589719 1.547198 1.431504 1.692610 1.383566 1.714813 1.672718 1.592869 1.513567 1.498449 1.480249 1.344867 1.769546 1.537938 1.578612 1.555071 1.951474 1.644307 1.586530 1.986664 1.699545 1.612676 1.752300 1.669608 1.533398 1.712176 1.701016 1.571769 1.776243 1.605924 1.745418 1.932094 1.989103 1.777138 2.028648 2.042191 1.841721 1.846963 1.955484 1.902068 2.042402 2.197499 2.067437 1.845263 2.085515 2.049552 2.138332 1.703987 1.926521 2.278136 1.961127 2.039331 2.630664 2.338424 2.596942 2.957676 1.918249 2.079974 2.117098 2.118457 1.927710 2.172195 2.125474 2.097550 2.340630 2.389642 2.500405 2.683726 2.436507 2.553274 2.093735 2.426137 2.710054 2.156050 2.032817 2.137222 2.477037 1.995623 3.002482 2.894960 2.582200 2.750928 2.532449 2.496348 2.477770 2.525570 2.811484 2.532144 2.768808 2.662987 2.778133 2.829616 2.634024 2.846976 2.857862 2.999692 2.876418 2.906332 2.880017 2.918928 3.039878 2.811950 2.936516 2.808498 2.873188 2.904230 2.809724 2.872798 2.804824 2.912709 2.888259 2.950865 2.894991 3.060639 2.972799 2.992184 2.870699 2.783044 2.691322 2.766449 2.637611 2.754564 2.824104 2.710209 2.695052 2.600946 2.692447 2.616149 2.890890 2.786389 2.698296 3.149384 2.839935 3.132460 3.080095 3.447378 3.018295 2.941678 3.075723 3.391770 3.428434 3.135896 3.244299 5.109724 4.974067 5.270661 5.189080 57.408445 57.407368 57.395369 57.395121 57.405223 57.404479 57.408301 57.406108 57.406893 57.406111 57.405711 57.398458 57.396689 57.391925 57.400326 57.396113 57.397596 57.402556 57.399951 57.401961 57.381211 57.378680 57.384975 80.074249 80.072507 105.848208 105.844073 105.846060 105.842699 1.292013064864D+03 PT19490.800S 2017-11-17T17:22:03.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13230 0.85937 0.94077 0.90296 0.98597 1.20753 1.25483 0.17759 0.39462 0.45278 1.13230 0.85939 0.94186 0.88893 1.18617 1.01488 1.25133 0.35217 0.21047 0.44639 1.13243 0.85925 0.97085 0.83244 1.28133 1.06792 1.07364 0.42006 0.26309 0.33456 1.13243 0.85926 0.97057 0.83188 1.10190 1.25348 1.06475 0.31052 0.41028 0.30435 1.15909 0.83118 0.81842 0.74966 0.96805 1.04211 1.11790 0.15060 0.26986 0.38272 1.15907 0.83135 0.82494 0.71295 1.07236 0.99099 1.09521 0.31716 0.23639 0.37755 1.17428 0.81367 0.72104 0.59799 0.87459 0.87787 0.86579 -0.01171 0.00383 -0.02307 1.17438 0.81398 0.73857 0.69641 0.72788 0.97491 0.89086 0.04791 0.20830 0.13282 1.17435 0.81379 0.74839 0.43397 0.89653 0.80803 0.89799 -0.15675 0.13533 -0.16632 1.17436 0.81380 0.75128 0.41533 0.81503 0.89158 0.89181 0.06861 -0.13161 -0.15456 1.17438 0.81400 0.73784 0.70177 0.98855 0.70058 0.90731 0.24470 0.04573 0.13933 1.17433 0.81396 0.74854 0.56535 0.93873 0.80092 0.90005 0.11099 0.20601 0.17480 1.17434 0.81397 0.75216 0.52978 0.80842 0.92485 0.90308 0.20560 0.02261 0.25286 1.17434 0.81395 0.75414 0.52567 0.92382 0.79821 0.90999 0.00624 0.20909 0.22712 1.17433 0.81397 0.75003 0.55632 0.81017 0.93136 0.89629 0.23668 0.07710 0.17823 1.17437 0.81407 0.75247 0.52969 0.92076 0.79615 0.90807 -0.02236 0.23204 0.15775 1.17438 0.81408 0.75453 0.52495 0.80074 0.93034 0.89318 0.21312 0.07526 0.06853 1.17438 0.81408 0.75483 0.52851 0.93861 0.78819 0.89756 0.10906 0.18523 0.05730 1.17438 0.81408 0.75333 0.52710 0.80186 0.91956 0.90252 0.20620 -0.00012 0.15763 1.17438 0.81412 0.75494 0.53186 0.93813 0.79215 0.89196 0.11792 0.20004 0.03217 1.17438 0.81412 0.75470 0.53005 0.79913 0.93733 0.88647 0.17479 0.13824 0.04141 1.17442 0.81427 0.79900 0.12185 0.83768 0.84386 0.82534 0.09813 0.09719 0.12660 1.17448 0.81434 0.80304 0.10924 0.81795 0.84050 0.83139 0.11993 0.08338 0.10888 1.17440 0.81408 0.76810 0.29009 0.81063 0.90808 0.85595 -0.09449 -0.09611 0.07738 1.17431 0.81411 0.74776 0.53261 0.91871 0.89245 0.83506 0.11895 0.20351 0.22263 1.17431 0.81409 0.75023 0.54148 0.94172 0.87609 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0.41601 0.42067 0.42481 0.42740 0.42899 0.43288 0.43503 0.43992 0.44370 0.45271 0.46124 0.46921 0.47206 0.47469 0.48224 0.48453 0.49010 0.49333 0.50631 0.50898 0.51462 0.52071 0.52474 0.55035 0.56450 0.57474 0.58190 0.59011 0.59720 0.60349 0.60783 0.61128 0.61619 0.62100 0.62337 0.62448 0.63309 0.63595 0.64654 0.65291 0.66243 0.66615 0.68268 0.70281 0.71317 0.71815 0.72574 0.73465 0.74777 0.75795 0.78078 0.79867 0.80624 0.81406 0.82650 0.83454 0.83826 0.86460 0.88192 0.89016 0.90482 0.91028 0.91492 0.91956 0.92638 0.93431 0.93897 0.94877 0.95239 0.96234 0.97243 0.97400 0.98248 0.99302 1.01098 1.01519 1.02268 1.03347 1.04470 1.05009 1.06498 1.07149 1.10391 1.11092 1.13273 1.13701 1.14704 1.15100 1.16596 1.17620 1.18823 1.20236 1.21613 1.23400 1.26776 1.28320 1.29045 1.31321 1.33862 1.36308 1.38341 1.39065 1.44537 1.45998 1.50092 1.50466 1.52385 1.53785 1.67674 1.68393 1.75634 1.81327 22.28800 22.31030 22.35982 22.38955 22.39948 22.53540 22.54232 22.55561 22.55726 22.56445 22.57030 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42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13235 0.85934 0.94363 0.90652 0.96533 1.27079 1.19149 0.18470 0.45934 0.41351 1.13235 0.85937 0.94367 0.89915 1.15969 1.02274 1.24639 0.34605 0.24542 0.45327 1.13252 0.85919 0.97358 0.85633 1.29207 1.05758 1.03535 0.43265 0.36057 0.26758 1.13252 0.85919 0.97369 0.85050 1.09944 1.23146 1.05350 0.34016 0.41737 0.32304 1.15907 0.83119 0.82021 0.73848 0.96617 1.13092 1.04139 0.12395 0.39372 0.25849 1.15906 0.83138 0.82312 0.71037 1.07829 0.97888 1.10159 0.33303 0.21765 0.38057 1.17431 0.81367 0.71845 0.62698 0.86582 0.86853 0.86448 0.01259 0.01659 -0.01779 1.17440 0.81401 0.74124 0.68010 0.73010 0.97449 0.87959 0.03083 0.19841 0.11925 1.17440 0.81384 0.74788 0.45270 0.89120 0.80620 0.88075 -0.16110 0.10720 -0.13667 1.17440 0.81385 0.74975 0.44440 0.78106 0.88406 0.91011 0.17007 -0.14949 -0.24436 1.17439 0.81400 0.73719 0.70362 0.99740 0.68316 0.90886 0.21441 0.03958 0.12795 1.17436 0.81399 0.74856 0.58010 0.93628 0.79821 0.88530 0.12336 0.22047 0.14681 1.17437 0.81400 0.75149 0.55256 0.77431 0.92154 0.92281 0.22521 0.02266 0.23185 1.17437 0.81399 0.75289 0.54618 0.91687 0.79934 0.90095 0.00707 0.22054 0.21912 1.17437 0.81400 0.74917 0.57329 0.77408 0.92929 0.91561 0.24877 0.07788 0.16663 1.17441 0.81410 0.75261 0.53968 0.91301 0.79500 0.89799 -0.03337 0.22763 0.17091 1.17441 0.81411 0.75449 0.53541 0.76369 0.92809 0.91436 0.23469 0.06715 0.05582 1.17441 0.81411 0.75460 0.53794 0.93546 0.78852 0.88262 0.11730 0.19251 0.04612 1.17441 0.81410 0.75333 0.53620 0.76584 0.91541 0.92412 0.24263 -0.00684 0.12676 1.17442 0.81414 0.75476 0.54340 0.93181 0.78890 0.88243 0.10490 0.19149 0.05996 1.17442 0.81415 0.75469 0.54209 0.76495 0.93718 0.90120 0.22773 0.13243 -0.00154 1.17449 0.81428 0.79893 0.14171 0.82331 0.80833 0.84196 0.10928 0.13480 0.09571 1.17457 0.81438 0.80382 0.12776 0.80065 0.83747 0.81372 0.12440 0.07615 0.11496 1.17440 0.81412 0.76717 0.29885 0.80475 0.84803 0.91531 -0.10726 0.09003 -0.09349 1.17434 0.81413 0.74709 0.54719 0.91900 0.82782 0.88123 0.11736 0.23480 0.18535 1.17434 0.81411 0.75109 0.54944 0.93469 0.81227 0.88099 0.05705 0.21476 0.16760 1.17442 0.81416 0.75710 0.51295 0.91719 0.80213 0.88292 0.02198 0.19629 0.11650 1.17443 0.81412 0.75624 0.53147 0.91611 0.79880 0.88561 -0.01773 0.20788 0.14502 1.17440 0.81419 0.75353 0.52754 0.93662 0.80493 0.86713 0.14872 0.17652 0.05399 0.51402 0.24498 0.51139 0.23462 0.50683 0.23096 0.51463 0.24932 0.51984 0.23629 0.51577 0.23660 0.51565 0.24131 0.51984 0.24202 0.51636 0.25915 0.51614 0.25744 0.51603 0.25676 0.51634 0.25896 0.51591 0.25580 0.51585 0.25479 0.48971 0.17859 0.48718 0.17517 0.48812 0.17134 0.51554 0.26144 0.50718 0.19361 0.51602 0.25748 0.51575 0.25803 0.51565 0.25542 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O O N N C C C C C C C C C C C C C C C C C C C 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 -0.327000 -0.308110 -0.267433 -0.280873 -0.463588 -0.613940 0.056361 -0.342423 0.423618 0.466141 -0.400567 -0.427446 -0.390803 -0.351315 -0.423092 -0.251969 -0.242228 -0.243607 -0.245975 -0.246221 -0.247295 0.257205 0.312120 0.488094 -0.448311 -0.356341 -0.195644 -0.211939 -0.257557 0.240993 0.253984 0.262217 0.236054 0.243861 0.247625 0.243043 0.238141 0.224489 0.226427 0.227208 0.224701 0.228286 0.229364 0.331695 0.337650 0.340537 0.223016 0.299210 0.226500 0.226214 0.228925 0.00000 9.61699894e-02 -1.03952432e-02 -3.72791261e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2444 -0.0264 -0.0948 0.2635 -161.0584 -148.7445 -167.5695 -6.3758 -16.9197 10.5641 -1.9342 10.3796 -8.4454 -6.3758 -16.9197 10.5641 91.5645 66.9520 5.5853 -57.8083 2.2994 33.9917 23.4458 -25.6305 -2.1559 -1.1658 -12419.8155 -3011.3271 -1856.9486 282.8984 -320.3106 77.6527 -173.2459 -252.7842 -33.6895 -2993.0387 -2609.2383 -947.2907 200.7891 -69.9782 142.7756 0 -1298.4159142 3.215E-9 9.631E-6 -1.4380558,7.7170073,-6.2789516,-4.7402356,-12.5793519,7.8541541 C01[X(C23H22N2O4)] 0.09617 -0.0103952 -0.0372791 @ 0.000016895 0.000011834 -0.000014493 0.000009234 -0.000010863 -0.000021367 0.000032184 -0.000002777 0.000004258 0.000019844 0.000013274 0.000009002 0.000014215 -0.000009960 0.000019641 -0.000000133 0.000006654 -0.000011581 0.000015577 -0.000016352 0.000002370 -0.000048282 -0.000003494 0.000003947 -0.000023698 -0.000019267 0.000000226 0.000003248 0.000018304 -0.000012712 0.000017801 0.000015472 -0.000013148 -0.000000129 0.000016367 0.000004878 0.000006817 -0.000003844 0.000003062 -0.000008342 0.000008657 0.000004653 -0.000007225 0.000002853 0.000010031 0.000003507 0.000001555 0.000000912 -0.000001197 0.000002737 0.000008826 0.000001769 -0.000000274 0.000000274 -0.000000533 -0.000007977 0.000000574 0.000001274 -0.000003609 0.000002762 0.000001817 -0.000004810 -0.000000349 0.000006679 0.000012795 -0.000009945 -0.000042280 -0.000019243 0.000008707 -0.000007250 0.000007023 -0.000005198 -0.000000235 0.000004308 -0.000003049 -0.000015287 0.000003827 -0.000014988 -0.000000161 0.000000479 -0.000008257 -0.000000196 0.000001302 0.000000344 0.000002785 0.000002039 -0.000000381 0.000001554 -0.000003802 -0.000001553 0.000007620 -0.000006478 -0.000004147 -0.000006584 -0.000006278 0.000007586 -0.000000606 -0.000007076 0.000018200 0.000000404 -0.000003268 0.000001004 0.000001895 0.000001439 0.000004150 0.000003109 -0.000005103 0.000004039 0.000001835 -0.000000914 -0.000001280 0.000000171 0.000003135 0.000002465 0.000001799 -0.000001279 0.000006297 -0.000001744 -0.000001074 0.000003538 -0.000000657 -0.000000253 0.000000873 -0.000000898 0.000001076 0.000004264 -0.000000035 -0.000003282 0.000005495 -0.000001423 -0.000001149 -0.000001090 0.000000720 0.000000318 -0.000002782 -0.000004277 0.000002996 0.000000865 -0.000000796 -0.000004623 -0.000003357 -0.000001244 -0.000001004 0.000002164 -0.000000806 -0.000000597 -0.000005414 0.000000075 0.000006462 -0.000004629 0.000001188 0.000003745 -0.000005686 368.2570999999997 AuxInfo=1/0/N:20,21,29,16,18,17,19,27,28,12,14,13,15,25,26,11,8,9,10,24,23,22,7,6,5,4,3,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:51OOO1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s7;s2s7;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s1s3s5;s2s4s6;s5;s24;s24;s25;s26;s27s28;s8;s8;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s5;s6;s6;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000213072 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C23H22N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 368.2570999999997 0 1 AuxInfo=1/0/N:20,21,29,16,18,17,19,27,28,12,14,13,15,25,26,11,8,9,10,24,23,22,7,6,5,4,3,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:51OOO1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s7;s2s7;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s1s3s5;s2s4s6;s5;s24;s24;s25;s26;s27s28;s8;s8;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s5;s6;s6;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6598.inp" -scrdir="/scratch/" chk=000213072-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 000213072 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000243 0.000054 0.090605 0.024230 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.122613e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2618.1461887748 334 784 334 103 103 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 51 51 51 1.00e+00 60 F C23H22N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.2570999999997 AuxInfo=1/0/N:20,21,29,16,18,17,19,27,28,12,14,13,15,25,26,11,8,9,10,24,23,22,7,6,5,4,3,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:51OOO1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s7;s2s7;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s1s3s5;s2s4s6;s5;s24;s24;s25;s26;s27s28;s8;s8;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s5;s6;s6;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2433661 0.0865779 0.0759830 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= 23871 NPrTT= 122940 LenC2= 19203 LenP2D= 58164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 6.20D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 310 310 311 311 311 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1297.89411067172 -1297.74356430616 0.150546365558 -1298.20107292293 -0.457508616768 -1298.25379644627 -0.052723523338 -1298.40099085309 -0.147194406819 -1298.41432712367 -0.013336270584 -1298.41553318244 -0.001206058762 -1298.41567420625 -0.000141023812 -1298.41569045165 -0.000016245405 -1298.41594658404 -0.000256132391 -1298.41596001885 -0.000013434805 -1298.41595239055 0.000007628305 -1298.41596134517 -0.000008954622 -1298.41596168204 -0.000000336868 -1298.41596168696 -0.000000004920 -1298.41596168711 -0.000000000159 -1298.41596168712 -0.000000000007 -1298.41596168722 -0.000000000101 -1298.41596169 18 1.292012886425e+03 -8.264131707881e+03 3.055556670994e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357880 IEndB= 357880 NGot= 402653184 MDV= 402423835 LenX= 402423835 LenY= 402311838 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652336 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= 670000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.38D-14 1.00D-09 XBig12= 5.34D+02 1.19D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.38D-14 1.00D-09 XBig12= 1.49D+02 2.24D+00. 153 vectors produced by pass 2 Test12= 2.38D-14 1.00D-09 XBig12= 6.30D-01 7.18D-02. 153 vectors produced by pass 3 Test12= 2.38D-14 1.00D-09 XBig12= 2.29D-04 1.44D-03. 114 vectors produced by pass 4 Test12= 2.38D-14 1.00D-09 XBig12= 6.33D-08 2.16D-05. 16 vectors produced by pass 5 Test12= 2.38D-14 1.00D-09 XBig12= 6.17D-12 2.18D-07. 3 vectors produced by pass 6 Test12= 2.38D-14 1.00D-09 XBig12= 3.43D-15 4.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 745 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.333 8.344 251.916 22.371 44.354 224.938 537.978 -0.630 450.300 33.463 137.861 475.233 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12032.800S 2017-11-17T18:12:41.000+01:00 -18.80494 -18.79763 -18.75473 -18.74456 -14.04963 -14.02713 -10.05328 -10.04870 -9.95976 -9.95712 -9.95256 -9.94040 -9.92146 -9.91991 -9.91214 -9.91075 -9.90920 -9.90833 -9.90823 -9.90801 -9.90736 -9.90728 -9.90690 -9.90638 -9.90533 -9.90532 -9.90386 -9.90300 -9.90153 -1.01462 -1.00390 -0.93403 -0.92531 -0.87647 -0.83897 -0.79495 -0.77446 -0.77334 -0.74351 -0.68994 -0.67934 -0.67868 -0.67652 -0.67277 -0.66305 -0.64384 -0.59647 -0.57637 -0.56303 -0.55573 -0.54508 -0.54009 -0.53550 -0.52048 -0.50992 -0.50335 -0.49395 -0.48155 -0.47473 -0.46216 -0.45253 -0.44161 -0.43633 -0.42469 -0.41529 -0.41184 -0.40297 -0.40059 -0.39764 -0.39170 -0.38917 -0.38721 -0.38341 -0.38050 -0.37427 -0.37374 -0.37177 -0.36244 -0.35547 -0.34919 -0.33213 -0.32694 -0.32443 -0.31908 -0.31849 -0.30914 -0.30613 -0.30529 -0.30089 -0.29619 -0.28485 -0.27723 -0.25632 -0.24565 -0.23711 -0.23477 -0.23105 -0.22925 -0.22829 -0.22716 -0.22567 -0.21417 -0.19766 -0.04694 -0.04355 -0.04215 -0.03964 -0.03947 -0.03284 -0.00386 0.00414 0.03810 0.04524 0.06104 0.07616 0.08212 0.08575 0.08971 0.09665 0.10000 0.10352 0.10376 0.11306 0.11554 0.12801 0.13046 0.13102 0.13542 0.13654 0.13720 0.13895 0.14127 0.14562 0.15011 0.15525 0.15947 0.16683 0.17461 0.17875 0.18065 0.18640 0.19800 0.20334 0.20540 0.21146 0.21664 0.21941 0.22223 0.22496 0.23600 0.24050 0.24993 0.25211 0.25705 0.25876 0.26255 0.26655 0.27235 0.27442 0.27512 0.27805 0.27979 0.28477 0.29163 0.29845 0.30143 0.30317 0.31928 0.32232 0.33023 0.33438 0.33823 0.34101 0.34438 0.35422 0.35664 0.35859 0.36036 0.36136 0.36572 0.36900 0.37011 0.37391 0.38060 0.38266 0.38816 0.39251 0.39376 0.39511 0.39977 0.40483 0.40985 0.41464 0.41596 0.42064 0.42481 0.42741 0.42901 0.43288 0.43503 0.43992 0.44368 0.45271 0.46124 0.46922 0.47204 0.47469 0.48224 0.48454 0.49014 0.49332 0.50630 0.50899 0.51463 0.52078 0.52478 0.55035 0.56448 0.57471 0.58190 0.59010 0.59719 0.60348 0.60783 0.61128 0.61620 0.62102 0.62338 0.62449 0.63314 0.63592 0.64651 0.65288 0.66243 0.66615 0.68264 0.70280 0.71316 0.71815 0.72574 0.73468 0.74774 0.75796 0.78078 0.79865 0.80622 0.81405 0.82652 0.83453 0.83825 0.86460 0.88192 0.89018 0.90483 0.91027 0.91492 0.91956 0.92639 0.93431 0.93897 0.94875 0.95241 0.96235 0.97243 0.97398 0.98247 0.99301 1.01096 1.01519 1.02269 1.03344 1.04471 1.05005 1.06497 1.07144 1.10392 1.11091 1.13273 1.13700 1.14703 1.15099 1.16597 1.17620 1.18823 1.20236 1.21611 1.23400 1.26775 1.28319 1.29046 1.31321 1.33862 1.36306 1.38341 1.39065 1.44537 1.45997 1.50093 1.50467 1.52385 1.53788 1.67669 1.68392 1.75632 1.81325 22.28800 22.31030 22.35980 22.38955 22.39948 22.53540 22.54232 22.55560 22.55725 22.56445 22.57030 22.58079 22.60928 22.63049 22.65543 22.67167 22.68374 22.69401 22.69604 22.76536 22.76834 22.78174 22.78996 31.44270 31.49323 41.51999 41.53215 41.54002 41.54870 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O O N N C C C C C C C C C C C C C C C C C C C 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 -0.326904 -0.308052 -0.267486 -0.280782 -0.463669 -0.613928 0.056605 -0.342938 0.423769 0.465937 -0.400385 -0.427473 -0.390770 -0.351346 -0.423042 -0.252049 -0.242203 -0.243682 -0.246028 -0.246160 -0.247235 0.257420 0.311913 0.488139 -0.448339 -0.356368 -0.195641 -0.211955 -0.257563 0.241084 0.254040 0.262173 0.236041 0.243871 0.247608 0.242982 0.238134 0.224501 0.226430 0.227241 0.224721 0.228270 0.229350 0.331698 0.337673 0.340537 0.223016 0.299196 0.226498 0.226225 0.228927 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O N N C C C C C C C C C C C C C C C C C C C C C C C -0.326904 -0.308052 -0.267486 -0.280782 -0.131971 0.064282 0.056605 0.152185 0.423769 0.465937 0.097829 -0.183602 -0.143162 -0.108364 -0.184908 -0.027548 -0.015773 -0.016441 -0.021307 -0.017890 -0.017884 0.257420 0.311913 0.488139 -0.225323 -0.057172 0.030857 0.014270 -0.028636 0.00000 9.57754278e-02 8.27265145e-03 3.90882113e-02 3.37332645e+02 8.34442487e+00 2.51915696e+02 2.23708715e+01 4.43544308e+01 2.24937881e+02 -4.4701 -0.0008 -0.0003 0.0005 4.1159 5.9846 9.5094 21.6989 27.2070 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2814 21.6336 27.1616 28.0347 33.1339 44.2964 50.7165 56.1789 62.6082 71.2471 78.3713 111.7592 118.1776 149.1437 168.5671 184.4630 238.2725 238.5629 244.1638 252.0349 267.8761 287.3093 308.1922 337.8610 348.9679 396.4023 400.4346 403.5024 408.0753 434.6139 477.8971 492.6461 496.4900 509.3786 513.3067 535.5519 597.1763 607.0748 614.7181 617.0113 618.1400 621.7692 627.2654 641.4687 692.9415 696.1378 696.5762 701.3992 703.6701 706.1409 737.0050 765.9803 766.4229 782.7238 797.6920 827.6617 841.5234 851.2974 854.3839 854.8954 907.7468 913.6237 918.0257 924.2114 938.8967 971.5644 976.2827 979.6061 984.5063 991.1208 991.7215 994.5387 995.9948 997.0366 998.3082 1015.5712 1023.5226 1028.3526 1035.6100 1039.7284 1059.5081 1077.8513 1084.7931 1090.3922 1095.6690 1156.4299 1165.2877 1172.7266 1173.6119 1174.5426 1189.9387 1195.3845 1197.2658 1200.2008 1207.5067 1256.4260 1259.6569 1281.2135 1299.9111 1325.0963 1325.9135 1329.8633 1357.4922 1370.2913 1378.7240 1382.0263 1387.0643 1434.1249 1435.1119 1436.2920 1473.5196 1478.9486 1485.8443 1486.5316 1489.6394 1519.3520 1588.3284 1590.1145 1592.8298 1601.5359 1611.7471 1615.2395 1617.9450 1664.9508 1694.3198 3013.9117 3024.5626 3088.2530 3098.6066 3114.2356 3118.6580 3122.9537 3125.8803 3128.9250 3132.6140 3139.3657 3141.9402 3144.7318 3151.8168 3152.8268 3164.4792 3165.4941 3165.5360 3189.1065 3539.8742 3559.8915 3717.9582 5.9602 5.1856 5.0840 4.8288 5.5123 5.3031 4.2925 5.9298 5.2039 5.2733 5.3317 6.0761 5.9366 6.9637 6.0528 5.0249 5.4538 5.1115 5.6134 4.3622 5.5864 2.8341 4.6201 6.6018 2.4558 6.8276 2.8134 2.8241 2.9213 3.9375 3.2219 1.3795 2.3720 2.7906 1.0803 3.5225 5.6825 4.6008 6.2026 6.3978 6.4450 4.7260 5.2926 1.3010 5.9747 2.1802 9.5565 4.7455 1.6883 1.7223 3.3621 1.9603 1.7453 2.9234 2.8708 5.3682 1.2661 1.2719 2.2329 1.3991 2.9873 1.4335 2.0036 1.4744 2.5358 1.3549 1.4049 1.4002 6.1128 4.8028 6.0664 1.4019 1.3066 1.4177 3.1852 4.6175 3.8941 2.6282 2.6520 2.3823 1.9945 1.8546 1.7838 1.5570 1.8856 3.4021 2.8473 1.0505 1.0627 1.0775 1.1134 1.4558 2.2956 1.2722 1.6580 1.2399 2.0933 1.2494 2.6780 1.3842 1.3706 1.3515 1.4533 2.0198 4.7802 3.3866 6.5662 2.3385 2.2657 2.2445 1.1633 1.2323 2.0689 2.0686 1.7945 2.1552 1.4641 3.2227 5.7544 5.2341 6.0008 5.9612 6.0382 8.8412 7.5531 1.0572 1.0567 1.1072 1.1082 1.0882 1.0858 1.0846 1.0870 1.0879 1.0869 1.0926 1.0924 1.0935 1.0948 1.0952 1.1008 1.1004 1.1004 1.0953 1.0761 1.0446 1.1057 0.0003 0.0014 0.0022 0.0022 0.0036 0.0061 0.0065 0.0110 0.0120 0.0158 0.0193 0.0447 0.0488 0.0913 0.1013 0.1007 0.1824 0.1714 0.1972 0.1633 0.2362 0.1378 0.2585 0.4440 0.1762 0.6321 0.2658 0.2709 0.2866 0.4382 0.4335 0.1973 0.3445 0.4266 0.1677 0.5953 1.1940 0.9990 1.3809 1.4351 1.4509 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